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

C40H38O10 — CID 162891042

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

(2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 162891042) has the molecular formula C40H38O10 and a molecular weight of 678.73 g/mol. Its IUPAC name is (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 162891042
• Molecular Formula: C40H38O10
• Molecular Weight: 678.73 g/mol
• Exact Mass: 678.25
• IUPAC Name: (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)ccc4c3O[C@H](c3ccc(O)cc3O)CC4=O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
• InChI: InChI=1S/C40H38O10/c1-19(2)4-7-25-30(43)12-11-27(38(25)48)39(49)36-28(23-8-5-21(41)16-32(23)45)14-20(3)15-29(36)37-31(44)13-10-26-34(47)18-35(50-40(26)37)24-9-6-22(42)17-33(24)46/h4-6,8-13,15-17,28-29,35-36,41-46,48H,7,14,18H2,1-3H3/t28-,29+,35+,36-/m1/s1
• InChIKey: PUERBHFVCPTUSM-RFZLEJGXSA-N
• XLogP: 7.56
• TPSA: 184.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.73
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one (CID 162891042) is (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)ccc4c3O[C@H](c3ccc(O)cc3O)CC4=O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O.

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

The InChIKey is PUERBHFVCPTUSM-RFZLEJGXSA-N. The full InChI is InChI=1S/C40H38O10/c1-19(2)4-7-25-30(43)12-11-27(38(25)48)39(49)36-28(23-8-5-21(41)16-32(23)45)14-20(3)15-29(36)37-31(44)13-10-26-34(47)18-35(50-40(26)37)24-9-6-22(42)17-33(24)46/h4-6,8-13,15-17,28-29,35-36,41-46,48H,7,14,18H2,1-3H3/t28-,29+,35+,36-/m1/s1.

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

(2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 678.73 g/mol, XLogP of 7.56, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162891042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).