5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one

C29H29NO4 — CID 122208056

About 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one

5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one (PubChem CID 122208056) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one.

Molecular Properties

• Compound Name: 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one
• PubChem CID: 122208056
• Molecular Formula: C29H29NO4
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.21
• IUPAC Name: 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one
• SMILES: COc1cc(OC)c2ccc(=O)oc2c1[C@@H]1C=C(C)C[C@H](C=C(C)C)c2c1[nH]c1ccccc21
• InChI: InChI=1S/C29H29NO4/c1-16(2)12-18-13-17(3)14-21(28-26(18)19-8-6-7-9-22(19)30-28)27-24(33-5)15-23(32-4)20-10-11-25(31)34-29(20)27/h6-12,14-15,18,21,30H,13H2,1-5H3/t18-,21-/m0/s1
• InChIKey: AMVDJIOHTCIXCX-RXVVDRJESA-N
• XLogP: 6.82
• TPSA: 64.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one?

The IUPAC name of 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one (CID 122208056) is 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one.

What is the SMILES notation for 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one?

The canonical SMILES for 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one is COc1cc(OC)c2ccc(=O)oc2c1[C@@H]1C=C(C)C[C@H](C=C(C)C)c2c1[nH]c1ccccc21.

What is the InChIKey of 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one?

The InChIKey is AMVDJIOHTCIXCX-RXVVDRJESA-N. The full InChI is InChI=1S/C29H29NO4/c1-16(2)12-18-13-17(3)14-21(28-26(18)19-8-6-7-9-22(19)30-28)27-24(33-5)15-23(32-4)20-10-11-25(31)34-29(20)27/h6-12,14-15,18,21,30H,13H2,1-5H3/t18-,21-/m0/s1.

What are the key properties of 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one?

5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one has a molecular weight of 455.55 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-8-[(6S,10R)-8-methyl-10-(2-methylprop-1-enyl)-5,6,9,10-tetrahydrocyclohepta[b]indol-6-yl]chromen-2-one is sourced from PubChem (CID 122208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).