(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one

C15H24O3 — CID 10956046

IUPAC(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one
SMILESC[C@H]1C[C@@H](O)[C@@H]2[C@H]3[C@H]1[C@@]2(C)[C@H](O)CC(=O)C3(C)C
InChIInChI=1S/C15H24O3/c1-7-5-8(16)12-13-11(7)15(12,4)10(18)6-9(17)14(13,2)3/h7-8,10-13,16,18H,5-6H2,1-4H3/t7-,8+,10+,11-,12+,13+,15+/m0/s1
InChIKeyZIUJEWOVEXZJLQ-HHAJWIGKSA-N
MW252.35 g/mol
LogP1.62
Rot. Bonds

About (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one

(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one (PubChem CID 10956046) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one
PubChem CID10956046
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one
SMILESC[C@H]1C[C@@H](O)[C@@H]2[C@H]3[C@H]1[C@@]2(C)[C@H](O)CC(=O)C3(C)C
InChIInChI=1S/C15H24O3/c1-7-5-8(16)12-13-11(7)15(12,4)10(18)6-9(17)14(13,2)3/h7-8,10-13,16,18H,5-6H2,1-4H3/t7-,8+,10+,11-,12+,13+,15+/m0/s1
InChIKeyZIUJEWOVEXZJLQ-HHAJWIGKSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one?
The IUPAC name of (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one (CID 10956046) is (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one.
What is the SMILES notation for (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one?
The canonical SMILES for (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one is C[C@H]1C[C@@H](O)[C@@H]2[C@H]3[C@H]1[C@@]2(C)[C@H](O)CC(=O)C3(C)C.
What is the InChIKey of (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one?
The InChIKey is ZIUJEWOVEXZJLQ-HHAJWIGKSA-N. The full InChI is InChI=1S/C15H24O3/c1-7-5-8(16)12-13-11(7)15(12,4)10(18)6-9(17)14(13,2)3/h7-8,10-13,16,18H,5-6H2,1-4H3/t7-,8+,10+,11-,12+,13+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one?
(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one has a molecular weight of 252.35 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one is sourced from PubChem (CID 10956046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).