4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

C25H38O2 — CID 142204216

About 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one

4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (PubChem CID 142204216) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.

Molecular Properties

• Compound Name: 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
• PubChem CID: 142204216
• Molecular Formula: C25H38O2
• Molecular Weight: 370.58 g/mol
• Exact Mass: 370.29
• IUPAC Name: 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
• SMILES: CCC12CCC(=O)C=C1CCC1C2=CCC2(C)C(OC(C)(C)C)CCCC12
• InChI: InChI=1S/C25H38O2/c1-6-25-15-12-18(26)16-17(25)10-11-19-20-8-7-9-22(27-23(2,3)4)24(20,5)14-13-21(19)25/h13,16,19-20,22H,6-12,14-15H2,1-5H3
• InChIKey: KVOZLQLJDFFENQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?

The IUPAC name of 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one (CID 142204216) is 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one.

What is the SMILES notation for 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?

The canonical SMILES for 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is CCC12CCC(=O)C=C1CCC1C2=CCC2(C)C(OC(C)(C)C)CCCC12.

What is the InChIKey of 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?

The InChIKey is KVOZLQLJDFFENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-6-25-15-12-18(26)16-17(25)10-11-19-20-8-7-9-22(27-23(2,3)4)24(20,5)14-13-21(19)25/h13,16,19-20,22H,6-12,14-15H2,1-5H3.

What are the key properties of 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one?

4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one has a molecular weight of 370.58 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one is sourced from PubChem (CID 142204216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).