(1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one

C16H22O3 — CID 170065941

IUPAC(1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one
SMILESCC1=CC2C(O)CC[C@]23C(=O)[C@H](C)CC=C[C@@H]3[C@H]1O
InChIInChI=1S/C16H22O3/c1-9-4-3-5-11-14(18)10(2)8-12-13(17)6-7-16(11,12)15(9)19/h3,5,8-9,11-14,17-18H,4,6-7H2,1-2H3/t9-,11-,12?,13?,14+,16-/m1/s1
InChIKeyVAMVNAFAUFAQFC-CHNCTZSFSA-N
MW262.35 g/mol
LogP1.85
Rot. Bonds

About (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one

(1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one (PubChem CID 170065941) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one.

Molecular Properties

Compound Name(1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one
PubChem CID170065941
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one
SMILESCC1=CC2C(O)CC[C@]23C(=O)[C@H](C)CC=C[C@@H]3[C@H]1O
InChIInChI=1S/C16H22O3/c1-9-4-3-5-11-14(18)10(2)8-12-13(17)6-7-16(11,12)15(9)19/h3,5,8-9,11-14,17-18H,4,6-7H2,1-2H3/t9-,11-,12?,13?,14+,16-/m1/s1
InChIKeyVAMVNAFAUFAQFC-CHNCTZSFSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one?
The IUPAC name of (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one (CID 170065941) is (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one.
What is the SMILES notation for (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one?
The canonical SMILES for (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one is CC1=CC2C(O)CC[C@]23C(=O)[C@H](C)CC=C[C@@H]3[C@H]1O.
What is the InChIKey of (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one?
The InChIKey is VAMVNAFAUFAQFC-CHNCTZSFSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-4-3-5-11-14(18)10(2)8-12-13(17)6-7-16(11,12)15(9)19/h3,5,8-9,11-14,17-18H,4,6-7H2,1-2H3/t9-,11-,12?,13?,14+,16-/m1/s1.
What are the key properties of (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one?
(1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one has a molecular weight of 262.35 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,13R)-4,8-dihydroxy-7,13-dimethyltricyclo[7.5.0.01,5]tetradeca-6,10-dien-14-one is sourced from PubChem (CID 170065941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).