6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one

C52H58O11 — CID 14558134

About 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one

6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 14558134) has the molecular formula C52H58O11 and a molecular weight of 859.02 g/mol. Its IUPAC name is 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

• Compound Name: 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
• PubChem CID: 14558134
• Molecular Formula: C52H58O11
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.40
• IUPAC Name: 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
• SMILES: COc1ccc(-c2oc3cc(OC)c([C@H]4C=C(C)C[C@@H](c5ccc(OC)cc5OC)[C@@H]4C(=O)c4cc(CC=C(C)C)c(OC)cc4OC)c(O)c3c(=O)c2CC=C(C)C)c(OC)c1
• InChI: InChI=1S/C52H58O11/c1-28(2)13-15-31-23-38(43(61-11)26-40(31)58-8)50(54)46-37(34-19-16-32(56-6)24-41(34)59-9)21-30(5)22-39(46)47-44(62-12)27-45-48(51(47)55)49(53)36(18-14-29(3)4)52(63-45)35-20-17-33(57-7)25-42(35)60-10/h13-14,16-17,19-20,22-27,37,39,46,55H,15,18,21H2,1-12H3/t37-,39-,46-/m0/s1
• InChIKey: NBGHLUVHDKUYNC-IYVXYJJSSA-N
• XLogP: 10.96
• TPSA: 132.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?

The IUPAC name of 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one (CID 14558134) is 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one.

What is the SMILES notation for 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?

The canonical SMILES for 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one is COc1ccc(-c2oc3cc(OC)c([C@H]4C=C(C)C[C@@H](c5ccc(OC)cc5OC)[C@@H]4C(=O)c4cc(CC=C(C)C)c(OC)cc4OC)c(O)c3c(=O)c2CC=C(C)C)c(OC)c1.

What is the InChIKey of 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?

The InChIKey is NBGHLUVHDKUYNC-IYVXYJJSSA-N. The full InChI is InChI=1S/C52H58O11/c1-28(2)13-15-31-23-38(43(61-11)26-40(31)58-8)50(54)46-37(34-19-16-32(56-6)24-41(34)59-9)21-30(5)22-39(46)47-44(62-12)27-45-48(51(47)55)49(53)36(18-14-29(3)4)52(63-45)35-20-17-33(57-7)25-42(35)60-10/h13-14,16-17,19-20,22-27,37,39,46,55H,15,18,21H2,1-12H3/t37-,39-,46-/m0/s1.

What are the key properties of 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one?

6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 859.02 g/mol, XLogP of 10.96, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,5R,6S)-6-[2,4-dimethoxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dimethoxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 14558134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).