(2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H28O2 — CID 127039107

IUPAC(2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1ccc2c(c1)C(=O)CC1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,17-18,22H,8-9,11H2,1-5H3/t17?,18-,20+/m0/s1
InChIKeyJGTWFDYFSWXNEC-AQCCAAQSSA-N
MW300.44 g/mol
LogP4.45
Rot. Bonds1

About (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 127039107) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID127039107
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1ccc2c(c1)C(=O)CC1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,17-18,22H,8-9,11H2,1-5H3/t17?,18-,20+/m0/s1
InChIKeyJGTWFDYFSWXNEC-AQCCAAQSSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 127039107) is (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is JGTWFDYFSWXNEC-AQCCAAQSSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,17-18,22H,8-9,11H2,1-5H3/t17?,18-,20+/m0/s1.
What are the key properties of (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 300.44 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-2-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 127039107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).