1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone

C21H30O3 — CID 123610169

IUPAC1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
SMILESCC(=O)C1CCC2C3CC=C4CC(O)CCC45OC(C)(CC12C)C35
InChIInChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13)18(15)20(3,24-21)11-19(16,17)2/h4,14-18,23H,5-11H2,1-3H3
InChIKeyQUVUEPLJAXXDPW-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.65
Rot. Bonds1

About 1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone

1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone (PubChem CID 123610169) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone.

Molecular Properties

Compound Name1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
PubChem CID123610169
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
SMILESCC(=O)C1CCC2C3CC=C4CC(O)CCC45OC(C)(CC12C)C35
InChIInChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13)18(15)20(3,24-21)11-19(16,17)2/h4,14-18,23H,5-11H2,1-3H3
InChIKeyQUVUEPLJAXXDPW-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 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'}

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Related Compounds

1-(15-hydroxy-5-methyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone
CID 134424968
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
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
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-(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
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
1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 153119271
1-[(8S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251935
1-(1,1,3-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 68753674
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-1-trimethylsilyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57274171

Frequently Asked Questions

What is the IUPAC name of 1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
The IUPAC name of 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) is 1-(15-hydroxy-3,5-dimethyl-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-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
The canonical SMILES for 1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone is CC(=O)C1CCC2C3CC=C4CC(O)CCC45OC(C)(CC12C)C35.
What is the InChIKey of 1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
The InChIKey is QUVUEPLJAXXDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13)18(15)20(3,24-21)11-19(16,17)2/h4,14-18,23H,5-11H2,1-3H3.
What are the key properties of 1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone?
1-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-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-(15-hydroxy-3,5-dimethyl-2-oxapentacyclo[8.7.1.01,13.03,18.05,9]octadec-12-en-6-yl)ethanone is sourced from PubChem (CID 123610169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).