[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate

C16H21NO6 — CID 10990925

IUPAC[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@](O)(C(=O)NCc2ccccc2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21NO6/c1-10(18)23-13-8-16(22,7-12(19)14(13)20)15(21)17-9-11-5-3-2-4-6-11/h2-6,12-14,19-20,22H,7-9H2,1H3,(H,17,21)/t12-,13-,14-,16+/m1/s1
InChIKeyRTOCLMGOSYZURD-KQTLUZQSSA-N
MW323.34 g/mol
LogP-0.52
Rot. Bonds4

About [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate

[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate (PubChem CID 10990925) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate
PubChem CID10990925
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@](O)(C(=O)NCc2ccccc2)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H21NO6/c1-10(18)23-13-8-16(22,7-12(19)14(13)20)15(21)17-9-11-5-3-2-4-6-11/h2-6,12-14,19-20,22H,7-9H2,1H3,(H,17,21)/t12-,13-,14-,16+/m1/s1
InChIKeyRTOCLMGOSYZURD-KQTLUZQSSA-N
XLogP-0.52
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-hydroxy-2,2-dimethylcyclopropane-1-carboxamide
CID 132515764
[(2S,3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155546238
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 127031718
ethane;methyl 4-(benzylcarbamoyl)bicyclo[2.2.2]octane-1-carboxylate
CID 145402428
[(1R,2R,3R,5R)-2,3-dihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl] acetate
CID 167728386
(1S,4S,5S)-N-benzyl-5-ethoxy-1,2-dimethyl-3-oxo-7-oxa-2-azabicyclo[2.2.1]heptane-4-carboxamide
CID 102246731
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
1-benzyl-3-(5,5-dimethyloxolan-3-yl)urea
CID 130792779
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11056799

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate?
The IUPAC name of [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate (CID 10990925) is [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate?
The canonical SMILES for [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate is CC(=O)O[C@@H]1C[C@](O)(C(=O)NCc2ccccc2)C[C@@H](O)[C@H]1O.
What is the InChIKey of [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate?
The InChIKey is RTOCLMGOSYZURD-KQTLUZQSSA-N. The full InChI is InChI=1S/C16H21NO6/c1-10(18)23-13-8-16(22,7-12(19)14(13)20)15(21)17-9-11-5-3-2-4-6-11/h2-6,12-14,19-20,22H,7-9H2,1H3,(H,17,21)/t12-,13-,14-,16+/m1/s1.
What are the key properties of [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate?
[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate has a molecular weight of 323.34 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate is sourced from PubChem (CID 10990925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).