(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one

C19H26O3 — CID 10804337

IUPAC(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
SMILESCOc1cc2c(cc1C)C(=O)C[C@@H]1[C@@H](CCCC1(C)C)[C@@H]2O
InChIInChI=1S/C19H26O3/c1-11-8-13-14(9-17(11)22-4)18(21)12-6-5-7-19(2,3)15(12)10-16(13)20/h8-9,12,15,18,21H,5-7,10H2,1-4H3/t12-,15-,18+/m1/s1
InChIKeyYWOWWOXOUJQJPE-DWQUBVKVSA-N
MW302.41 g/mol
LogP4.07
Rot. Bonds1

About (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one

(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one (PubChem CID 10804337) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one.

Molecular Properties

Compound Name(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
PubChem CID10804337
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
SMILESCOc1cc2c(cc1C)C(=O)C[C@@H]1[C@@H](CCCC1(C)C)[C@@H]2O
InChIInChI=1S/C19H26O3/c1-11-8-13-14(9-17(11)22-4)18(21)12-6-5-7-19(2,3)15(12)10-16(13)20/h8-9,12,15,18,21H,5-7,10H2,1-4H3/t12-,15-,18+/m1/s1
InChIKeyYWOWWOXOUJQJPE-DWQUBVKVSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
The IUPAC name of (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one (CID 10804337) is (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one.
What is the SMILES notation for (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
The canonical SMILES for (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one is COc1cc2c(cc1C)C(=O)C[C@@H]1[C@@H](CCCC1(C)C)[C@@H]2O.
What is the InChIKey of (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
The InChIKey is YWOWWOXOUJQJPE-DWQUBVKVSA-N. The full InChI is InChI=1S/C19H26O3/c1-11-8-13-14(9-17(11)22-4)18(21)12-6-5-7-19(2,3)15(12)10-16(13)20/h8-9,12,15,18,21H,5-7,10H2,1-4H3/t12-,15-,18+/m1/s1.
What are the key properties of (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one?
(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one has a molecular weight of 302.41 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one is sourced from PubChem (CID 10804337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).