(1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C20H28O4 — CID 24970402

IUPAC(1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1[C@@H](O)C2=O
InChIInChI=1S/C20H28O4/c1-11(2)12-8-13-14(9-15(12)22)20(4)7-5-6-19(3,10-21)18(20)17(24)16(13)23/h8-9,11,17-18,21-22,24H,5-7,10H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKeyXFOWBLYDBYQWES-LWYYNNOASA-N
MW332.44 g/mol
LogP3.13
Rot. Bonds2

About (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

(1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 24970402) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name(1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID24970402
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1[C@@H](O)C2=O
InChIInChI=1S/C20H28O4/c1-11(2)12-8-13-14(9-15(12)22)20(4)7-5-6-19(3,10-21)18(20)17(24)16(13)23/h8-9,11,17-18,21-22,24H,5-7,10H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKeyXFOWBLYDBYQWES-LWYYNNOASA-N
XLogP3.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 24970402) is (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1[C@@H](O)C2=O.
What is the InChIKey of (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is XFOWBLYDBYQWES-LWYYNNOASA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)12-8-13-14(9-15(12)22)20(4)7-5-6-19(3,10-21)18(20)17(24)16(13)23/h8-9,11,17-18,21-22,24H,5-7,10H2,1-4H3/t17-,18-,19-,20+/m0/s1.
What are the key properties of (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
(1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 332.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10R,10aR)-6,10-dihydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 24970402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).