2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one

C16H20O3 — CID 5048382

IUPAC2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one
SMILESCOc1cc2c(c(OC)c1)C1CCCCC1C(=O)C2
InChIInChI=1S/C16H20O3/c1-18-11-7-10-8-14(17)12-5-3-4-6-13(12)16(10)15(9-11)19-2/h7,9,12-13H,3-6,8H2,1-2H3
InChIKeyYUQUDMLLQQVQRX-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.10
Rot. Bonds2

About 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one

2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one (PubChem CID 5048382) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one.

Molecular Properties

Compound Name2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one
PubChem CID5048382
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one
SMILESCOc1cc2c(c(OC)c1)C1CCCCC1C(=O)C2
InChIInChI=1S/C16H20O3/c1-18-11-7-10-8-14(17)12-5-3-4-6-13(12)16(10)15(9-11)19-2/h7,9,12-13H,3-6,8H2,1-2H3
InChIKeyYUQUDMLLQQVQRX-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-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 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one?
The IUPAC name of 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one (CID 5048382) is 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one.
What is the SMILES notation for 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one?
The canonical SMILES for 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one is COc1cc2c(c(OC)c1)C1CCCCC1C(=O)C2.
What is the InChIKey of 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one?
The InChIKey is YUQUDMLLQQVQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-18-11-7-10-8-14(17)12-5-3-4-6-13(12)16(10)15(9-11)19-2/h7,9,12-13H,3-6,8H2,1-2H3.
What are the key properties of 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one?
2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one has a molecular weight of 260.33 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5,6,7,8,8a,10-hexahydro-4bH-phenanthren-9-one is sourced from PubChem (CID 5048382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).