(3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one

C15H18O3 — CID 11299584

IUPAC(3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one
SMILESCc1ccc2c3c1C(=O)OC[C@@]3(C)[C@H](O)C2(C)C
InChIInChI=1S/C15H18O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,13,17H,7H2,1-4H3/t13-,15-/m1/s1
InChIKeyLRWPUTIRAUMRFY-UKRRQHHQSA-N
MW246.31 g/mol
LogP2.08
Rot. Bonds

About (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one

(3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one (PubChem CID 11299584) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one
PubChem CID11299584
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one
SMILESCc1ccc2c3c1C(=O)OC[C@@]3(C)[C@H](O)C2(C)C
InChIInChI=1S/C15H18O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,13,17H,7H2,1-4H3/t13-,15-/m1/s1
InChIKeyLRWPUTIRAUMRFY-UKRRQHHQSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one?
The IUPAC name of (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one (CID 11299584) is (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one?
The canonical SMILES for (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one is Cc1ccc2c3c1C(=O)OC[C@@]3(C)[C@H](O)C2(C)C.
What is the InChIKey of (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one?
The InChIKey is LRWPUTIRAUMRFY-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,13,17H,7H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one?
(3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one has a molecular weight of 246.31 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-one is sourced from PubChem (CID 11299584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).