(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

C21H30O2 — CID 54069337

IUPAC(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
SMILESCC[C@@]12OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C21H30O2/c1-4-21-18(23-21)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h11,15-18H,4-10,12H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1
InChIKeyMFGVIAQCYPZGLW-ILZKQPLKSA-N
MW314.47 g/mol
LogP4.68
Rot. Bonds1

About (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one (PubChem CID 54069337) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one.

Molecular Properties

Compound Name(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
PubChem CID54069337
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
SMILESCC[C@@]12OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C21H30O2/c1-4-21-18(23-21)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h11,15-18H,4-10,12H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1
InChIKeyMFGVIAQCYPZGLW-ILZKQPLKSA-N
XLogP4.68
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one with MolForge

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Launch Full Analysis

Related Compounds

(11S)-6-butyl-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
CID 54423530
[2-[(1R,2S,4S,6R,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568075
[2-[(1S,2R,4S,6R,7R,10R,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 124903290
[2-[(1R,2S,4S,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-6-yl]-2-oxoethyl] acetate
CID 99568076
(1S,2R,4S,8R,9S,12R,13R)-8-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-7,16-dione
CID 129433493
(1R,2S,4R,6S,7S,10S,11R)-6-imidazol-1-yl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one;hydrate
CID 139084255
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(1R,2S,4S,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 56840836

Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
The IUPAC name of (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one (CID 54069337) is (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one.
What is the SMILES notation for (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
The canonical SMILES for (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one is CC[C@@]12OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C.
What is the InChIKey of (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
The InChIKey is MFGVIAQCYPZGLW-ILZKQPLKSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-21-18(23-21)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h11,15-18H,4-10,12H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1.
What are the key properties of (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one?
(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one has a molecular weight of 314.47 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one is sourced from PubChem (CID 54069337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).