6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C20H28O2 — CID 627190

IUPAC6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(C)c1cc2c(cc1O)C1(C)CCC(=O)C(C)(C)C1CC2
InChIInChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3
InChIKeyQBSIRAFQXBAHET-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.72
Rot. Bonds1

About 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 627190) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID627190
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCC(C)c1cc2c(cc1O)C1(C)CCC(=O)C(C)(C)C1CC2
InChIInChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3
InChIKeyQBSIRAFQXBAHET-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 627190) is 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is CC(C)c1cc2c(cc1O)C1(C)CCC(=O)C(C)(C)C1CC2.
What is the InChIKey of 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is QBSIRAFQXBAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3.
What are the key properties of 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 627190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).