2-((3Ar,4S,6R,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[D][1,3]dioxol-4-yloxy)ethanol L-tataric acid

C₁₄H₂₅NO₁₀CAS 376608-65-0367.35 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₁₄H₂₅NO₁₀
Molar mass: 367.35 g/mol
Exact mass: 367.1478 Da
logP: -2.51Crippen estimate
Polar surface area: 189.0 Å²
H-bond donors / acceptors: 6 / 9
Rotatable bonds: 6
Stereocentres: S, R, S, R, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation40% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

376608-65-0

SMILES

CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCCO)N)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

InChIKey

XEYNXCGNMKWIDO-ABGQOWMBSA-N

InChI

InChI=1S/C10H19NO4.C4H6O6/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;5-1(3(7)8)2(6)4(9)10/h6-9,12H,3-5,11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,7+,8+,9-;1-,2-/m11/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-((3Ar,4S,6R,6as)-6-amino-2,2-dimethyltetrahydro-3ah-cyclopenta[D][1,3]dioxol-4-yloxy)ethanol L-tataric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Potassium tartrate921-53-9Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt Choline bitartrate87-67-2Salt (-)-Norepinephrine (+)-bitartrate51-40-1Salt

Similar compounds

(3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta(d)(1,3)dioxol-4-ol155899-66-444 % similar 2,3-O-Isopropylidene-1-O-methyl-D-ribosic acid54622-95-634 % similar 2-(((3aR,4S,6R,6aS)-6-((5-amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol376608-74-133 % similar 2,3-O-Isopropylidene-D-ribonolactone30725-00-932 % similar 3-Amino-2-hydroxy-4-phenylbutanoic acid59554-14-232 % similar D-Glucurono-6,3-lactone acetonide20513-98-832 % similar 1,2-O-Isopropylidene-A-L-xylofuranose114861-22-231 % similar 1,2-O-Isopropylidene-α-D-xylofuranose20031-21-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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