2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol

C30H52O2 — CID 73233609

About 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol

2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol (PubChem CID 73233609) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
• PubChem CID: 73233609
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
• SMILES: CC(C)=CCCC(C)C1CCC2(C)C3CCC4(C(C)(C)O)OCCCC4C3(C)CCC12C
• InChI: InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)31)25(13-10-20-32-30)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3
• InChIKey: JNEHSZSTSJZRIW-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
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 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?

The IUPAC name of 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol (CID 73233609) is 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol.

What is the SMILES notation for 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?

The canonical SMILES for 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol is CC(C)=CCCC(C)C1CCC2(C)C3CCC4(C(C)(C)O)OCCCC4C3(C)CCC12C.

What is the InChIKey of 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?

The InChIKey is JNEHSZSTSJZRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)31)25(13-10-20-32-30)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3.

What are the key properties of 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?

2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol has a molecular weight of 444.74 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol is sourced from PubChem (CID 73233609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).