1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone

C21H30O3 — CID 124900288

IUPAC1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone
SMILESCC(=O)[C@@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1O2
InChIInChI=1S/C21H30O3/c1-12(22)21-11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,3)18(21)24-21/h4,14-18,23H,5-11H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21-/m0/s1
InChIKeyAEJAEAUKXCTTKY-KPFOFQKXSA-N
MW330.47 g/mol
LogP3.65
Rot. Bonds1

About 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone

1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone (PubChem CID 124900288) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone
PubChem CID124900288
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone
SMILESCC(=O)[C@@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1O2
InChIInChI=1S/C21H30O3/c1-12(22)21-11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,3)18(21)24-21/h4,14-18,23H,5-11H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21-/m0/s1
InChIKeyAEJAEAUKXCTTKY-KPFOFQKXSA-N
XLogP3.65
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,4R,6S,7S,10R,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone
CID 11898474
[(1R,2S,4S,6S,7S,10S,11R,14S)-4-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 99568190
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone (CID 124900288) is 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone is CC(=O)[C@@]12C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1O2.
What is the InChIKey of 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone?
The InChIKey is AEJAEAUKXCTTKY-KPFOFQKXSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)21-11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,3)18(21)24-21/h4,14-18,23H,5-11H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone?
1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R,6R,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-4-yl]ethanone is sourced from PubChem (CID 124900288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).