(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one

C20H26O2 — CID 44559795

IUPAC(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C=C2
InChIInChI=1S/C20H26O2/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/h6-7,10-12,17,21H,8-9H2,1-5H3/t17-,20+/m0/s1
InChIKeyCRJHOCWYQXGNFV-FXAWDEMLSA-N
MW298.43 g/mol
LogP4.81
Rot. Bonds1

About (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one

(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one (PubChem CID 44559795) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one
PubChem CID44559795
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C=C2
InChIInChI=1S/C20H26O2/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/h6-7,10-12,17,21H,8-9H2,1-5H3/t17-,20+/m0/s1
InChIKeyCRJHOCWYQXGNFV-FXAWDEMLSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one (CID 44559795) is (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one is CC(C)c1cc2c(cc1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C=C2.
What is the InChIKey of (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one?
The InChIKey is CRJHOCWYQXGNFV-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H26O2/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/h6-7,10-12,17,21H,8-9H2,1-5H3/t17-,20+/m0/s1.
What are the key properties of (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one?
(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one has a molecular weight of 298.43 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,10a-dihydro-3H-phenanthren-2-one is sourced from PubChem (CID 44559795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).