(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

C18H21NO4 — CID 124711798

IUPAC(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
SMILESCC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccccc1OC
InChIInChI=1S/C18H21NO4/c1-3-18-14-10-8-9(15(20)16(10)23-18)13(14)17(21)19(18)11-6-4-5-7-12(11)22-2/h4-7,9-10,13-16,20H,3,8H2,1-2H3/t9-,10-,13-,14-,15+,16-,18-/m0/s1
InChIKeyQURJGMZEEABXCO-DKAFCBDOSA-N
MW315.37 g/mol
LogP1.79
Rot. Bonds3

About (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

(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 (PubChem CID 124711798) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124711798
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(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
SMILESCC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccccc1OC
InChIInChI=1S/C18H21NO4/c1-3-18-14-10-8-9(15(20)16(10)23-18)13(14)17(21)19(18)11-6-4-5-7-12(11)22-2/h4-7,9-10,13-16,20H,3,8H2,1-2H3/t9-,10-,13-,14-,15+,16-,18-/m0/s1
InChIKeyQURJGMZEEABXCO-DKAFCBDOSA-N
XLogP1.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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)-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-(2,4-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,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-methyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711941
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
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
9-hydroxy-6-phenyl-5-propan-2-yl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859635
(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
5-cyclopropyl-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 54857206

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12O[C@@H]3[C@H](O)[C@H]4C[C@H]3[C@H]1[C@H]4C(=O)N2c1ccccc1OC.
What is the InChIKey of (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?
The InChIKey is QURJGMZEEABXCO-DKAFCBDOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-18-14-10-8-9(15(20)16(10)23-18)13(14)17(21)19(18)11-6-4-5-7-12(11)22-2/h4-7,9-10,13-16,20H,3,8H2,1-2H3/t9-,10-,13-,14-,15+,16-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124711798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).