(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

C21H30O3 — CID 99568462

IUPAC(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
SMILESC[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)C[C@@H]3O[C@]312
InChIInChI=1S/C21H30O3/c1-12-10-18(2)13(9-16(12)22)5-6-15-14-7-8-20(4,23)19(14,3)11-17-21(15,18)24-17/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3/t12-,14-,15-,17-,18-,19-,20+,21-/m0/s1
InChIKeyBAEFASBRYLYOEE-ZOURKWAFSA-N
MW330.47 g/mol
LogP3.65
Rot. Bonds

About (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one (PubChem CID 99568462) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one.

Molecular Properties

Compound Name(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
PubChem CID99568462
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
SMILESC[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)C[C@@H]3O[C@]312
InChIInChI=1S/C21H30O3/c1-12-10-18(2)13(9-16(12)22)5-6-15-14-7-8-20(4,23)19(14,3)11-17-21(15,18)24-17/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3/t12-,14-,15-,17-,18-,19-,20+,21-/m0/s1
InChIKeyBAEFASBRYLYOEE-ZOURKWAFSA-N
XLogP3.65
TPSA49.83 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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one with MolForge

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Related Compounds

(2S,10S,11S,14R,15S,17R)-14-ethyl-14-hydroxy-2,4,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 20716888
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
[2-[(14R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 117066083
(8S,9R,10S,11R,13S,14S,17S)-9,11-dichloro-17-hydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 99573781
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
[2-acetyloxy-2-[(1R,2R,10R,14S,15R,17R)-14-hydroxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]ethyl] acetate
CID 11969448
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The IUPAC name of (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one (CID 99568462) is (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one.
What is the SMILES notation for (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The canonical SMILES for (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one is C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)C[C@@H]3O[C@]312.
What is the InChIKey of (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
The InChIKey is BAEFASBRYLYOEE-ZOURKWAFSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-10-18(2)13(9-16(12)22)5-6-15-14-7-8-20(4,23)19(14,3)11-17-21(15,18)24-17/h9,12,14-15,17,23H,5-8,10-11H2,1-4H3/t12-,14-,15-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one?
(1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one has a molecular weight of 330.47 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,10S,11S,14R,15S,17S)-14-hydroxy-2,4,14,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one is sourced from PubChem (CID 99568462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).