9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol

C43H60O4 — CID 166826208

About 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol

9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol (PubChem CID 166826208) has the molecular formula C43H60O4 and a molecular weight of 640.95 g/mol. Its IUPAC name is 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol
• PubChem CID: 166826208
• Molecular Formula: C43H60O4
• Molecular Weight: 640.95 g/mol
• Exact Mass: 640.45
• IUPAC Name: 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol
• SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C(C)C(C)C(CCc1ccc3c(c1)-c1c(O)cc(CCC)cc1OC3(C)C)C(C)C)CC2
• InChI: InChI=1S/C43H60O4/c1-10-12-13-15-32-23-37(44)34-20-21-43(9,47-39(34)25-32)29(6)28(5)33(27(3)4)18-16-30-17-19-36-35(22-30)41-38(45)24-31(14-11-2)26-40(41)46-42(36,7)8/h17,19,22-29,33,44-45H,10-16,18,20-21H2,1-9H3
• InChIKey: VXEZPZRRZGPIFF-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.95
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol?

The IUPAC name of 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol (CID 166826208) is 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol.

What is the SMILES notation for 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol?

The canonical SMILES for 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C(C)C(C)C(CCc1ccc3c(c1)-c1c(O)cc(CCC)cc1OC3(C)C)C(C)C)CC2.

What is the InChIKey of 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol?

The InChIKey is VXEZPZRRZGPIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O4/c1-10-12-13-15-32-23-37(44)34-20-21-43(9,47-39(34)25-32)29(6)28(5)33(27(3)4)18-16-30-17-19-36-35(22-30)41-38(45)24-31(14-11-2)26-40(41)46-42(36,7)8/h17,19,22-29,33,44-45H,10-16,18,20-21H2,1-9H3.

What are the key properties of 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol?

9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol has a molecular weight of 640.95 g/mol, XLogP of 11.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(5-hydroxy-2-methyl-7-pentyl-3,4-dihydrochromen-2-yl)-4-methyl-3-propan-2-ylhexyl]-6,6-dimethyl-3-propylbenzo[c]chromen-1-ol is sourced from PubChem (CID 166826208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).