(1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one

C9H12O3 — CID 177414265

IUPAC(1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one
SMILESC[C@]12[C@@H]3[C@@H](CC(=O)[C@H]31)[C@H](O)[C@H]2O
InChIInChI=1S/C9H12O3/c1-9-5-3(7(11)8(9)12)2-4(10)6(5)9/h3,5-8,11-12H,2H2,1H3/t3-,5-,6-,7+,8-,9+/m1/s1
InChIKeyBXANOYKSVSISBD-JIGKCKMHSA-N
MW168.19 g/mol
LogP-0.44
Rot. Bonds

About (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one

(1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one (PubChem CID 177414265) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one.

Molecular Properties

Compound Name(1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one
PubChem CID177414265
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one
SMILESC[C@]12[C@@H]3[C@@H](CC(=O)[C@H]31)[C@H](O)[C@H]2O
InChIInChI=1S/C9H12O3/c1-9-5-3(7(11)8(9)12)2-4(10)6(5)9/h3,5-8,11-12H,2H2,1H3/t3-,5-,6-,7+,8-,9+/m1/s1
InChIKeyBXANOYKSVSISBD-JIGKCKMHSA-N
XLogP-0.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one?
The IUPAC name of (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one (CID 177414265) is (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one.
What is the SMILES notation for (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one?
The canonical SMILES for (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one is C[C@]12[C@@H]3[C@@H](CC(=O)[C@H]31)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one?
The InChIKey is BXANOYKSVSISBD-JIGKCKMHSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-5-3(7(11)8(9)12)2-4(10)6(5)9/h3,5-8,11-12H,2H2,1H3/t3-,5-,6-,7+,8-,9+/m1/s1.
What are the key properties of (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one?
(1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one has a molecular weight of 168.19 g/mol, XLogP of -0.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S,7S,8S)-6,7-dihydroxy-8-methyltricyclo[3.3.0.02,8]octan-3-one is sourced from PubChem (CID 177414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).