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

C17H19NO3 — CID 124751866

IUPAC(1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@H](O[C@]2(C)[C@H]53)[C@H]4O)c1
InChIInChI=1S/C17H19NO3/c1-8-4-3-5-9(6-8)18-16(20)12-10-7-11-13(12)17(18,2)21-15(11)14(10)19/h3-6,10-15,19H,7H2,1-2H3/t10-,11-,12-,13-,14+,15+,17-/m1/s1
InChIKeyHVYIZCQICMAECY-WWSZPUHDSA-N
MW285.34 g/mol
LogP1.70
Rot. Bonds1

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

(1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 124751866) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name(1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID124751866
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@H](O[C@]2(C)[C@H]53)[C@H]4O)c1
InChIInChI=1S/C17H19NO3/c1-8-4-3-5-9(6-8)18-16(20)12-10-7-11-13(12)17(18,2)21-15(11)14(10)19/h3-6,10-15,19H,7H2,1-2H3/t10-,11-,12-,13-,14+,15+,17-/m1/s1
InChIKeyHVYIZCQICMAECY-WWSZPUHDSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

9-hydroxy-5,6-bis(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878056
(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,2R,3S,6S,8S,9R,10S)-5-(4-bromophenyl)-9-hydroxy-6-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711296
6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878072
(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
5-(2,6-dimethylphenyl)-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859641
9-hydroxy-5-phenyl-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857118
9-hydroxy-6-(4-methoxyphenyl)-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878080
(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
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-(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 124751866) is (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is Cc1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]5[C@H](O[C@]2(C)[C@H]53)[C@H]4O)c1.
What is the InChIKey of (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is HVYIZCQICMAECY-WWSZPUHDSA-N. The full InChI is InChI=1S/C17H19NO3/c1-8-4-3-5-9(6-8)18-16(20)12-10-7-11-13(12)17(18,2)21-15(11)14(10)19/h3-6,10-15,19H,7H2,1-2H3/t10-,11-,12-,13-,14+,15+,17-/m1/s1.
What are the key properties of (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
(1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 285.34 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,8S,9S,10R)-9-hydroxy-6-methyl-5-(3-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 124751866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).