2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C18H24O4 — CID 14191448

IUPAC2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O
InChIInChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3
InChIKeyJKTSDLANZJEZMK-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.04
Rot. Bonds1

About 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 14191448) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID14191448
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O
InChIInChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3
InChIKeyJKTSDLANZJEZMK-UHFFFAOYSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-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 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 14191448) is 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O.
What is the InChIKey of 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is JKTSDLANZJEZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(2)15-9-12(19)10-7-14(22-4)13(20)8-11(10)18(15,3)6-5-16(17)21/h7-8,15-16,20-21H,5-6,9H2,1-4H3.
What are the key properties of 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 304.39 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 14191448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).