(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol

C19H28O — CID 102270589

IUPAC(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol
SMILESC[C@@]12CC=C[C@H]1[C@@H]1C[C@@H](O)[C@]34C[C@H]3CC[C@]4(C)[C@H]1CC2
InChIInChI=1S/C19H28O/c1-17-7-3-4-14(17)13-10-16(20)19-11-12(19)5-9-18(19,2)15(13)6-8-17/h3-4,12-16,20H,5-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18-,19+/m1/s1
InChIKeyDGXRYCAEWFUZJR-HGKNBMNWSA-N
MW272.43 g/mol
LogP4.17
Rot. Bonds

About (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol

(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol (PubChem CID 102270589) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol.

Molecular Properties

Compound Name(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol
PubChem CID102270589
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol
SMILESC[C@@]12CC=C[C@H]1[C@@H]1C[C@@H](O)[C@]34C[C@H]3CC[C@]4(C)[C@H]1CC2
InChIInChI=1S/C19H28O/c1-17-7-3-4-14(17)13-10-16(20)19-11-12(19)5-9-18(19,2)15(13)6-8-17/h3-4,12-16,20H,5-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18-,19+/m1/s1
InChIKeyDGXRYCAEWFUZJR-HGKNBMNWSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol with MolForge

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Related Compounds

(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 125036111
(5R,8R,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
CID 69397998
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 18634618
(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 124921310
(8S,9S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 132586853
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
(1R,5S)-5-methylbicyclo[3.2.0]hept-2-ene
CID 141236422
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
silver;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174528917
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol?
The IUPAC name of (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol (CID 102270589) is (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol.
What is the SMILES notation for (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol?
The canonical SMILES for (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol is C[C@@]12CC=C[C@H]1[C@@H]1C[C@@H](O)[C@]34C[C@H]3CC[C@]4(C)[C@H]1CC2.
What is the InChIKey of (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol?
The InChIKey is DGXRYCAEWFUZJR-HGKNBMNWSA-N. The full InChI is InChI=1S/C19H28O/c1-17-7-3-4-14(17)13-10-16(20)19-11-12(19)5-9-18(19,2)15(13)6-8-17/h3-4,12-16,20H,5-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18-,19+/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol?
(1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol has a molecular weight of 272.43 g/mol, XLogP of 4.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,10R,11S,15R)-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-12-en-8-ol is sourced from PubChem (CID 102270589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).