(2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

C27H32O7 — CID 163189698

About (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

(2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 163189698) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 163189698
• Molecular Formula: C27H32O7
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.21
• IUPAC Name: (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1cc([C@H]2Oc3cc(O)c(CC/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O
• InChI: InChI=1S/C27H32O7/c1-15(2)7-5-8-16(3)9-6-10-18-20(29)14-22-23(24(18)30)25(31)26(32)27(34-22)17-11-12-19(28)21(13-17)33-4/h7,9,11-14,26-30,32H,5-6,8,10H2,1-4H3/b16-9+/t26-,27+/m0/s1
• InChIKey: CHOUJSUOMJWGDF-QTUDOZFYSA-N
• XLogP: 5.11
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 163189698) is (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1cc([C@H]2Oc3cc(O)c(CC/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O.

What is the InChIKey of (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is CHOUJSUOMJWGDF-QTUDOZFYSA-N. The full InChI is InChI=1S/C27H32O7/c1-15(2)7-5-8-16(3)9-6-10-18-20(29)14-22-23(24(18)30)25(31)26(32)27(34-22)17-11-12-19(28)21(13-17)33-4/h7,9,11-14,26-30,32H,5-6,8,10H2,1-4H3/b16-9+/t26-,27+/m0/s1.

What are the key properties of (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one?

(2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 468.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163189698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).