1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone

C20H28O3 — CID 134424968

IUPAC1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
SMILESCC(=O)C1CCC2C3CC=C4CC(O)CCC45OC(CC12C)C35
InChIInChI=1S/C20H28O3/c1-11(21)15-5-6-16-14-4-3-12-9-13(22)7-8-20(12)18(14)17(23-20)10-19(15,16)2/h3,13-18,22H,4-10H2,1-2H3
InChIKeyCAXUJEKTMZRGLP-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.26
Rot. Bonds1

About 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone

1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone (PubChem CID 134424968) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone.

Molecular Properties

Compound Name1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
PubChem CID134424968
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
SMILESCC(=O)C1CCC2C3CC=C4CC(O)CCC45OC(CC12C)C35
InChIInChI=1S/C20H28O3/c1-11(21)15-5-6-16-14-4-3-12-9-13(22)7-8-20(12)18(14)17(23-20)10-19(15,16)2/h3,13-18,22H,4-10H2,1-2H3
InChIKeyCAXUJEKTMZRGLP-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
CID 123610169
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-[(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
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
1-[(3R,8S,9R,10R,11R,13R,14R,17R)-3-chloro-11-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 125034654
1-(3-fluoro-11-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 123973987
1-(10-ethynyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 164673873
(1R,3S,4S,7S,8S,15R,16R,17S)-4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one
CID 99576020
disodium;1-[(8R,9R,10R,13S,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;1-[(10R,13S,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;sulfate
CID 70250431

Frequently Asked Questions

What is the IUPAC name of 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
The IUPAC name of 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone (CID 134424968) is 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone.
What is the SMILES notation for 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
The canonical SMILES for 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone is CC(=O)C1CCC2C3CC=C4CC(O)CCC45OC(CC12C)C35.
What is the InChIKey of 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
The InChIKey is CAXUJEKTMZRGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(21)15-5-6-16-14-4-3-12-9-13(22)7-8-20(12)18(14)17(23-20)10-19(15,16)2/h3,13-18,22H,4-10H2,1-2H3.
What are the key properties of 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone has a molecular weight of 316.44 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone is sourced from PubChem (CID 134424968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).