8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one

C50H52O11 — CID 100637966

About 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one

8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one (PubChem CID 100637966) has the molecular formula C50H52O11 and a molecular weight of 828.95 g/mol. Its IUPAC name is 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one
• PubChem CID: 100637966
• Molecular Formula: C50H52O11
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.35
• IUPAC Name: 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3cc(CC=C(C)C)c(O)cc3O)c(O)cc(O)c2c1=O
• InChI: InChI=1S/C50H52O11/c1-25(2)8-7-9-27(5)11-15-34-47(59)46-43(58)24-42(57)45(50(46)61-49(34)33-17-14-31(52)22-40(33)55)37-19-28(6)18-35(32-16-13-30(51)21-39(32)54)44(37)48(60)36-20-29(12-10-26(3)4)38(53)23-41(36)56/h8,10-11,13-14,16-17,19-24,35,37,44,51-58H,7,9,12,15,18H2,1-6H3/b27-11+/t35-,37+,44-/m0/s1
• InChIKey: ZTFRSIKLFWNBNP-FSNDJMOKSA-N
• XLogP: 10.57
• TPSA: 209.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	8
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 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one?

The IUPAC name of 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one (CID 100637966) is 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one?

The canonical SMILES for 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one is CC(C)=CCC/C(C)=C/Cc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3cc(CC=C(C)C)c(O)cc3O)c(O)cc(O)c2c1=O.

What is the InChIKey of 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one?

The InChIKey is ZTFRSIKLFWNBNP-FSNDJMOKSA-N. The full InChI is InChI=1S/C50H52O11/c1-25(2)8-7-9-27(5)11-15-34-47(59)46-43(58)24-42(57)45(50(46)61-49(34)33-17-14-31(52)22-40(33)55)37-19-28(6)18-35(32-16-13-30(51)21-39(32)54)44(37)48(60)36-20-29(12-10-26(3)4)38(53)23-41(36)56/h8,10-11,13-14,16-17,19-24,35,37,44,51-58H,7,9,12,15,18H2,1-6H3/b27-11+/t35-,37+,44-/m0/s1.

What are the key properties of 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one?

8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one has a molecular weight of 828.95 g/mol, XLogP of 10.57, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 100637966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).