(2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one

C30H40O8 — CID 123289152

About (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one

(2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one (PubChem CID 123289152) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one
• PubChem CID: 123289152
• Molecular Formula: C30H40O8
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.27
• IUPAC Name: (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one
• SMILES: CC(=CCc1c([C@@H]2CC(=O)c3c(cc(O)c(CCC(C)(C)O)c3O)O2)ccc(O)c1O)CCCC(C)(C)O
• InChI: InChI=1S/C30H40O8/c1-17(7-6-13-29(2,3)36)8-9-19-18(10-11-21(31)27(19)34)24-16-23(33)26-25(38-24)15-22(32)20(28(26)35)12-14-30(4,5)37/h8,10-11,15,24,31-32,34-37H,6-7,9,12-14,16H2,1-5H3/t24-/m0/s1
• InChIKey: YRUKOXSVPPRTBZ-DEOSSOPVSA-N
• XLogP: 5.35
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one (CID 123289152) is (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one is CC(=CCc1c([C@@H]2CC(=O)c3c(cc(O)c(CCC(C)(C)O)c3O)O2)ccc(O)c1O)CCCC(C)(C)O.

What is the InChIKey of (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one?

The InChIKey is YRUKOXSVPPRTBZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40O8/c1-17(7-6-13-29(2,3)36)8-9-19-18(10-11-21(31)27(19)34)24-16-23(33)26-25(38-24)15-22(32)20(28(26)35)12-14-30(4,5)37/h8,10-11,15,24,31-32,34-37H,6-7,9,12-14,16H2,1-5H3/t24-/m0/s1.

What are the key properties of (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one?

(2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one has a molecular weight of 528.64 g/mol, XLogP of 5.35, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3,4-dihydroxy-2-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 123289152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).