(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C₁₈H₂₄O₄CAS 145667-75-0304.39 g/mol

Open in Covalent MOL file

Alcohol Ester Lactone

Properties

Molecular formula: C₁₈H₂₄O₄
Molar mass: 304.39 g/mol
Exact mass: 304.1675 Da
logP: 2.07Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6
Stereocentres: R, R, R, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H361 Suspected of damaging fertility or the unborn child33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P280, P302+P352, P318, P321, P332+P317, P362+P364, P405, P501

Identifiers

CAS number

145667-75-0

SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CC[C@H](CCC3=CC=CC=C3)O)O

InChIKey

CQVHXVLSHMRWEC-UTSKFRMZSA-N

InChI

InChI=1S/C18H24O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-17,19-20H,6-11H2/t13-,14+,15+,16+,17-/m0/s1

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Names and synonyms

1 names

Latanoprost lactone diol

Work with (3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

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

Similar compounds

Hydride-L41639-74-160 % similar Latanoprost130209-82-455 % similar (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-252 % similar (3Ar,4S,5R,6as)-hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[B]furan-2-one54423-47-152 % similar Latanoprost acid41639-83-250 % similar Latanoprostene bunod860005-21-646 % similar (3aR,4S,5R,6aS)-5-(Benzoyloxy)hexahydro-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one39746-00-444 % similar (-)-Corey lactone31752-99-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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