N-((3Ar,4S,7S,8R,8ar)-4-(hydroxymethyl)-2,2-dimethylhexahydro-4,7-epoxy[1,3]dioxolo[4,5-D]oxepin-8-yl)acetamide

C₁₂H₁₉NO₆CAS 1824718-03-7273.28 g/mol

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Acetal Alcohol Amide Ether

Properties

Molecular formula: C₁₂H₁₉NO₆
Molar mass: 273.28 g/mol
Exact mass: 273.1212 Da
logP: -0.87Crippen estimate
Polar surface area: 86.3 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 2
Stereocentres: R, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1824718-03-7

SMILES

CC(=O)N[C@@H]1[C@@H]2[C@H]([C@@]3(CO[C@H]1O3)CO)OC(O2)(C)C

InChIKey

HMTHQRMBTWVCLT-OMHSBUABSA-N

InChI

InChI=1S/C12H19NO6/c1-6(15)13-7-8-9(18-11(2,3)17-8)12(4-14)5-16-10(7)19-12/h7-10,14H,4-5H2,1-3H3,(H,13,15)/t7-,8-,9-,10+,12+/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.29 (d, J = 7.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 4.74 (td, J = 7.0, 5.0 Hz, 1H), 4.43 (m, J = 7.0 Hz, 1H), 4.38 (m, J = 7.0 Hz, 1H), 4.10 (s, 2H), 3.95 (s, 2H), 2.02 (s, 3H), 2.00 (br s, 1H), 1.52 (s, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.1, 129.2, 120.2, 99.8, 97.8, 90.8, 77.3, 61.6, 59.6, 29.2, 19.7.

[M + H]+

[M + H]+ Calcd for C12H20NO6 274.1285

[M + Na]+

[M + Na]+ Calcd for C12H19NNaO6 296.1105

[M − H]−

[M − H]− Calcd for C12H18NO6 272.1140

Elemental analysis

Anal. Calcd for C12H19NO6: C, 52.74; H, 7.01; N, 5.13.