(1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one

C15H22O2 — CID 139591035

IUPAC(1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one
SMILESCC(C)=C1CC(C)(C)[C@@H](O)[C@@H]2C1=CC(=O)[C@H]2C
InChIInChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3/t9-,13+,14+/m1/s1
InChIKeyXLMGTEHJZGGSIZ-IIMNLJJBSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds

About (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one

(1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one (PubChem CID 139591035) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one.

Molecular Properties

Compound Name(1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one
PubChem CID139591035
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one
SMILESCC(C)=C1CC(C)(C)[C@@H](O)[C@@H]2C1=CC(=O)[C@H]2C
InChIInChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3/t9-,13+,14+/m1/s1
InChIKeyXLMGTEHJZGGSIZ-IIMNLJJBSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one?
The IUPAC name of (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one (CID 139591035) is (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one.
What is the SMILES notation for (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one?
The canonical SMILES for (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one is CC(C)=C1CC(C)(C)[C@@H](O)[C@@H]2C1=CC(=O)[C@H]2C.
What is the InChIKey of (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one?
The InChIKey is XLMGTEHJZGGSIZ-IIMNLJJBSA-N. The full InChI is InChI=1S/C15H22O2/c1-8(2)11-7-15(4,5)14(17)13-9(3)12(16)6-10(11)13/h6,9,13-14,17H,7H2,1-5H3/t9-,13+,14+/m1/s1.
What are the key properties of (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one?
(1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,7aS)-7-hydroxy-1,6,6-trimethyl-4-propan-2-ylidene-1,5,7,7a-tetrahydroinden-2-one is sourced from PubChem (CID 139591035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).