(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

C19H23NO3 — CID 124711807

IUPAC(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
SMILESCC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccc(C)cc1C
InChIInChI=1S/C19H23NO3/c1-4-19-15-12-8-11(16(21)17(12)23-19)14(15)18(22)20(19)13-6-5-9(2)7-10(13)3/h5-7,11-12,14-17,21H,4,8H2,1-3H3/t11-,12-,14-,15-,16+,17-,19-/m0/s1
InChIKeyQXNZQWOXBSCGBO-ADHRARGESA-N
MW313.40 g/mol
LogP2.40
Rot. Bonds2

About (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

(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 (PubChem CID 124711807) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124711807
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(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
SMILESCC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccc(C)cc1C
InChIInChI=1S/C19H23NO3/c1-4-19-15-12-8-11(16(21)17(12)23-19)14(15)18(22)20(19)13-6-5-9(2)7-10(13)3/h5-7,11-12,14-17,21H,4,8H2,1-3H3/t11-,12-,14-,15-,16+,17-,19-/m0/s1
InChIKeyQXNZQWOXBSCGBO-ADHRARGESA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
5-(2,4-dichlorophenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859612
(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,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
(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,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
(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-5,6-bis(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878056
9-hydroxy-5-(2-methoxyphenyl)-6-prop-2-enyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857133
6-cyclohexyl-9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878072

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccc(C)cc1C.
What is the InChIKey of (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?
The InChIKey is QXNZQWOXBSCGBO-ADHRARGESA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-19-15-12-8-11(16(21)17(12)23-19)14(15)18(22)20(19)13-6-5-9(2)7-10(13)3/h5-7,11-12,14-17,21H,4,8H2,1-3H3/t11-,12-,14-,15-,16+,17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.40 g/mol, XLogP of 2.40, 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)-5-(2,4-dimethylphenyl)-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 124711807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).