(1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one

C17H24O3 — CID 134974289

IUPAC(1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one
SMILESC[C@H]1C(=O)[C@H](C)[C@H]2[C@@H]3C[C@H]([C@H]4CC=C[C@@H]34)[C@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24O3/c1-7-13-11-6-12(10-5-3-4-9(10)11)14(13)17(20)16(19)8(2)15(7)18/h3-4,7-14,16-17,19-20H,5-6H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,14-,16+,17-/m1/s1
InChIKeyFXRGDUULIUFPHB-UFOYRLJNSA-N
MW276.38 g/mol
LogP1.64
Rot. Bonds

About (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one

(1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one (PubChem CID 134974289) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one.

Molecular Properties

Compound Name(1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one
PubChem CID134974289
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one
SMILESC[C@H]1C(=O)[C@H](C)[C@H]2[C@@H]3C[C@H]([C@H]4CC=C[C@@H]34)[C@H]2[C@@H](O)[C@H]1O
InChIInChI=1S/C17H24O3/c1-7-13-11-6-12(10-5-3-4-9(10)11)14(13)17(20)16(19)8(2)15(7)18/h3-4,7-14,16-17,19-20H,5-6H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,14-,16+,17-/m1/s1
InChIKeyFXRGDUULIUFPHB-UFOYRLJNSA-N
XLogP1.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one with MolForge

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Related Compounds

(1R,2S,3R,7S,8R,9R,10R,14R)-7-hydroxy-3-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,12-dien-4-one
CID 134974040
(2S,3aS,5aR,8R,9aR,10aS)-2-ethenyl-10-hydroxy-5,8-dimethyl-2,3,3a,5a,6,7,8,9a,10,10a-decahydro-1H-benzo[f]azulen-9-one
CID 101479568

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one?
The IUPAC name of (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one (CID 134974289) is (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one.
What is the SMILES notation for (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one?
The canonical SMILES for (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one is C[C@H]1C(=O)[C@H](C)[C@H]2[C@@H]3C[C@H]([C@H]4CC=C[C@@H]34)[C@H]2[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one?
The InChIKey is FXRGDUULIUFPHB-UFOYRLJNSA-N. The full InChI is InChI=1S/C17H24O3/c1-7-13-11-6-12(10-5-3-4-9(10)11)14(13)17(20)16(19)8(2)15(7)18/h3-4,7-14,16-17,19-20H,5-6H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,14-,16+,17-/m1/s1.
What are the key properties of (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one?
(1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one has a molecular weight of 276.38 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6S,7R,8R,9R,10R,14R)-6,7-dihydroxy-3,5-dimethyltetracyclo[7.5.1.02,8.010,14]pentadec-12-en-4-one is sourced from PubChem (CID 134974289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).