[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

C23H30O5 — CID 99568076

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22+,23-/m1/s1
InChIKeyQZHWBQCNOKNTPO-VLBJDTNOSA-N
MW386.49 g/mol
LogP3.40
Rot. Bonds3

About [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

[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 (PubChem CID 99568076) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99568076
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22+,23-/m1/s1
InChIKeyQZHWBQCNOKNTPO-VLBJDTNOSA-N
XLogP3.40
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
[2-(19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl)-2-oxoethyl] acetate
CID 18136
[2-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl] acetate
CID 87976001
(6S)-6-ethyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
CID 54069337
(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
(1R,2R,4R,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 154701534
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 90455059
[(8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99568880
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of [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?
The InChIKey is QZHWBQCNOKNTPO-VLBJDTNOSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20+,21+,22+,23-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 386.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 99568076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).