(1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C16H17NO3 — CID 124758872

IUPAC(1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCc1cccc([C@]23NC(=O)[C@@H]4[C@H]5C[C@@H]([C@H](O2)[C@H]5O)[C@@H]43)c1
InChIInChI=1S/C16H17NO3/c1-7-3-2-4-8(5-7)16-12-10-6-9(11(12)15(19)17-16)13(18)14(10)20-16/h2-5,9-14,18H,6H2,1H3,(H,17,19)/t9-,10-,11-,12+,13+,14+,16+/m1/s1
InChIKeyZTQGSZSIMVSPOG-QWLOCFLQSA-N
MW271.32 g/mol
LogP0.92
Rot. Bonds1

About (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

(1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 124758872) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name(1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID124758872
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCc1cccc([C@]23NC(=O)[C@@H]4[C@H]5C[C@@H]([C@H](O2)[C@H]5O)[C@@H]43)c1
InChIInChI=1S/C16H17NO3/c1-7-3-2-4-8(5-7)16-12-10-6-9(11(12)15(19)17-16)13(18)14(10)20-16/h2-5,9-14,18H,6H2,1H3,(H,17,19)/t9-,10-,11-,12+,13+,14+,16+/m1/s1
InChIKeyZTQGSZSIMVSPOG-QWLOCFLQSA-N
XLogP0.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S,6S,8S,9R,10S)-5-(2,4-dimethylphenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711807
9-hydroxy-5,6-bis(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878056
5-(2,4-dimethylphenyl)-9-hydroxy-6-prop-2-ynyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857167
6-cyclohexyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50877526
5-(2,4-dimethylphenyl)-9-hydroxy-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857108
5-cyclopropyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857206
(1S,2R,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-(2-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711086
(1S,2S,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124752043
(1S,2S,3R,6S,8S,9R,10S)-5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124756173
6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878072
9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878080
(1S,2S,3R,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124756351

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 124758872) is (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is Cc1cccc([C@]23NC(=O)[C@@H]4[C@H]5C[C@@H]([C@H](O2)[C@H]5O)[C@@H]43)c1.
What is the InChIKey of (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is ZTQGSZSIMVSPOG-QWLOCFLQSA-N. The full InChI is InChI=1S/C16H17NO3/c1-7-3-2-4-8(5-7)16-12-10-6-9(11(12)15(19)17-16)13(18)14(10)20-16/h2-5,9-14,18H,6H2,1H3,(H,17,19)/t9-,10-,11-,12+,13+,14+,16+/m1/s1.
What are the key properties of (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
(1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 271.32 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,8S,9S,10R)-9-hydroxy-6-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 124758872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).