(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione

C15H18O4 — CID 102231298

IUPAC(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione
SMILESC[C@@H]1[C@@H](O)[C@]2(C)C(=O)C=CC3=CC(=O)[C@@]1(O)C[C@@]32C
InChIInChI=1S/C15H18O4/c1-8-12(18)14(3)10(16)5-4-9-6-11(17)15(8,19)7-13(9,14)2/h4-6,8,12,18-19H,7H2,1-3H3/t8-,12-,13+,14+,15-/m1/s1
InChIKeyMSRGDMDGTXGRPI-LXGAMWPLSA-N
MW262.31 g/mol
LogP0.78
Rot. Bonds

About (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione

(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione (PubChem CID 102231298) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione.

Molecular Properties

Compound Name(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione
PubChem CID102231298
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione
SMILESC[C@@H]1[C@@H](O)[C@]2(C)C(=O)C=CC3=CC(=O)[C@@]1(O)C[C@@]32C
InChIInChI=1S/C15H18O4/c1-8-12(18)14(3)10(16)5-4-9-6-11(17)15(8,19)7-13(9,14)2/h4-6,8,12,18-19H,7H2,1-3H3/t8-,12-,13+,14+,15-/m1/s1
InChIKeyMSRGDMDGTXGRPI-LXGAMWPLSA-N
XLogP0.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione?
The IUPAC name of (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione (CID 102231298) is (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione.
What is the SMILES notation for (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione?
The canonical SMILES for (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione is C[C@@H]1[C@@H](O)[C@]2(C)C(=O)C=CC3=CC(=O)[C@@]1(O)C[C@@]32C.
What is the InChIKey of (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione?
The InChIKey is MSRGDMDGTXGRPI-LXGAMWPLSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-12(18)14(3)10(16)5-4-9-6-11(17)15(8,19)7-13(9,14)2/h4-6,8,12,18-19H,7H2,1-3H3/t8-,12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione?
(1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione has a molecular weight of 262.31 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,11R,12R)-1,12-dihydroxy-8,9,11-trimethyltricyclo[6.2.2.04,9]dodeca-3,5-diene-2,7-dione is sourced from PubChem (CID 102231298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).