(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one

C21H30O3 — CID 51417551

IUPAC(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one
SMILESC[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@H]2CC[C@@H]31
InChIInChI=1S/C21H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-24-20(2,23)18(21)6-5-17(15)21/h8,13,15,17-18,23H,3-7,9-12H2,1-2H3/t13-,15-,17-,18-,19+,20+,21-/m1/s1
InChIKeyJGBMULDFHPMVIA-HCPWEWLASA-N
MW330.47 g/mol
LogP3.85
Rot. Bonds

About (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one

(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one (PubChem CID 51417551) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one
PubChem CID51417551
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one
SMILESC[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@H]2CC[C@@H]31
InChIInChI=1S/C21H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-24-20(2,23)18(21)6-5-17(15)21/h8,13,15,17-18,23H,3-7,9-12H2,1-2H3/t13-,15-,17-,18-,19+,20+,21-/m1/s1
InChIKeyJGBMULDFHPMVIA-HCPWEWLASA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one with MolForge

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Related Compounds

(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
[2-[(5R,8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70503466
[2-[(5S,10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 135638962
[(8S,10S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70503116
[(5S,8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70503112
[(5R,8S,10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715520
[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70502637
[(5S,8S,10S,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70503067
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 131876485
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124898959

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one?
The IUPAC name of (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one (CID 51417551) is (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one.
What is the SMILES notation for (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one?
The canonical SMILES for (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one is C[C@]1(O)OC[C@]23CC=C4[C@@H](CC[C@@H]5CC(=O)CC[C@]45C)[C@H]2CC[C@@H]31.
What is the InChIKey of (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one?
The InChIKey is JGBMULDFHPMVIA-HCPWEWLASA-N. The full InChI is InChI=1S/C21H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-24-20(2,23)18(21)6-5-17(15)21/h8,13,15,17-18,23H,3-7,9-12H2,1-2H3/t13-,15-,17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one?
(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one has a molecular weight of 330.47 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one is sourced from PubChem (CID 51417551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).