(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

C17H19NO3 — CID 124752043

IUPAC(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
SMILESCC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-17-13-11-8-10(14(19)15(11)21-17)12(13)16(20)18(17)9-6-4-3-5-7-9/h3-7,10-15,19H,2,8H2,1H3/t10-,11-,12-,13-,14+,15-,17-/m0/s1
InChIKeyIILGZOGGMQHUKS-USERQSGBSA-N
MW285.34 g/mol
LogP1.78
Rot. Bonds2

About (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

(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 (PubChem CID 124752043) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124752043
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(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
SMILESCC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-17-13-11-8-10(14(19)15(11)21-17)12(13)16(20)18(17)9-6-4-3-5-7-9/h3-7,10-15,19H,2,8H2,1H3/t10-,11-,12-,13-,14+,15-,17-/m0/s1
InChIKeyIILGZOGGMQHUKS-USERQSGBSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1R,2S,3R,6R,8S,9R,10R)-5-(4-ethoxyphenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711048
(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
9-hydroxy-5-phenyl-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857118
(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
(1S,2S,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-(2-methoxyphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711798
(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
(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
(1S,2S,3S,6S,8S,9R,10S)-6-ethyl-9-hydroxy-5-methyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711941
5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859612
6-ethenyl-9-hydroxy-5-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857073
(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
9-hydroxy-6-phenyl-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859635

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is IILGZOGGMQHUKS-USERQSGBSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-17-13-11-8-10(14(19)15(11)21-17)12(13)16(20)18(17)9-6-4-3-5-7-9/h3-7,10-15,19H,2,8H2,1H3/t10-,11-,12-,13-,14+,15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 285.34 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124752043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).