6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

C45H46O11 — CID 130279864

About 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 130279864) has the molecular formula C45H46O11 and a molecular weight of 762.85 g/mol. Its IUPAC name is 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

• Compound Name: 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
• PubChem CID: 130279864
• Molecular Formula: C45H46O11
• Molecular Weight: 762.85 g/mol
• Exact Mass: 762.30
• IUPAC Name: 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
• SMILES: C=C(O)/C=C(O)\C=C/C1CC(C)=CC(c2c(O)cc3oc(-c4ccc(O)cc4O)c(CC=C(C)C)c(=O)c3c2O)C1C(=O)c1cc(CC=C(C)C)c(O)cc1O
• InChI: InChI=1S/C45H46O11/c1-22(2)7-9-26-18-32(36(51)20-34(26)49)43(54)39-27(10-11-28(47)17-25(6)46)15-24(5)16-33(39)40-37(52)21-38-41(44(40)55)42(53)31(13-8-23(3)4)45(56-38)30-14-12-29(48)19-35(30)50/h7-8,10-12,14,16-21,27,33,39,46-52,55H,6,9,13,15H2,1-5H3/b11-10-,28-17+
• InChIKey: DZLNNVUNZDNHCF-GVKWZJFNSA-N
• XLogP: 9.33
• TPSA: 209.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	762.85
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?

The IUPAC name of 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one (CID 130279864) is 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one.

What is the SMILES notation for 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?

The canonical SMILES for 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one is C=C(O)/C=C(O)\C=C/C1CC(C)=CC(c2c(O)cc3oc(-c4ccc(O)cc4O)c(CC=C(C)C)c(=O)c3c2O)C1C(=O)c1cc(CC=C(C)C)c(O)cc1O.

What is the InChIKey of 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?

The InChIKey is DZLNNVUNZDNHCF-GVKWZJFNSA-N. The full InChI is InChI=1S/C45H46O11/c1-22(2)7-9-26-18-32(36(51)20-34(26)49)43(54)39-27(10-11-28(47)17-25(6)46)15-24(5)16-33(39)40-37(52)21-38-41(44(40)55)42(53)31(13-8-23(3)4)45(56-38)30-14-12-29(48)19-35(30)50/h7-8,10-12,14,16-21,27,33,39,46-52,55H,6,9,13,15H2,1-5H3/b11-10-,28-17+.

What are the key properties of 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?

6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 762.85 g/mol, XLogP of 9.33, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(1Z,3E)-3,5-dihydroxyhexa-1,3,5-trienyl]-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 130279864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).