(7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one

C15H18O3 — CID 642922

IUPAC(7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one
SMILESCC1=C2OC(C)(C)C3=C2C(=C(O)C1=O)[C@@H](C)CC3
InChIInChI=1S/C15H18O3/c1-7-5-6-9-11-10(7)13(17)12(16)8(2)14(11)18-15(9,3)4/h7,17H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyGPLYVANRJRWDMO-ZETCQYMHSA-N
MW246.31 g/mol
LogP3.19
Rot. Bonds

About (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one

(7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one (PubChem CID 642922) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one.

Molecular Properties

Compound Name(7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one
PubChem CID642922
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one
SMILESCC1=C2OC(C)(C)C3=C2C(=C(O)C1=O)[C@@H](C)CC3
InChIInChI=1S/C15H18O3/c1-7-5-6-9-11-10(7)13(17)12(16)8(2)14(11)18-15(9,3)4/h7,17H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyGPLYVANRJRWDMO-ZETCQYMHSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one?
The IUPAC name of (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one (CID 642922) is (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one.
What is the SMILES notation for (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one?
The canonical SMILES for (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one is CC1=C2OC(C)(C)C3=C2C(=C(O)C1=O)[C@@H](C)CC3.
What is the InChIKey of (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one?
The InChIKey is GPLYVANRJRWDMO-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-5-6-9-11-10(7)13(17)12(16)8(2)14(11)18-15(9,3)4/h7,17H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one?
(7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one has a molecular weight of 246.31 g/mol, XLogP of 3.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),8-trien-10-one is sourced from PubChem (CID 642922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).