2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

C35H32O13 — CID 162955463

About 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 162955463) has the molecular formula C35H32O13 and a molecular weight of 660.63 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 162955463
• Molecular Formula: C35H32O13
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.18
• IUPAC Name: 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• SMILES: COc1cc(C2OCC3C(c4cc(OC)c(O)c(-c5cc(C6Oc7cc(O)cc(O)c7C(=O)C6O)cc(O)c5O)c4)OCC23)ccc1O
• InChI: InChI=1S/C35H32O13/c1-44-25-8-14(3-4-22(25)37)33-20-12-47-34(21(20)13-46-33)16-6-19(30(41)27(9-16)45-2)18-5-15(7-24(39)29(18)40)35-32(43)31(42)28-23(38)10-17(36)11-26(28)48-35/h3-11,20-21,32-41,43H,12-13H2,1-2H3
• InChIKey: TXOKTGDAECRVPW-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 162955463) is 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is COc1cc(C2OCC3C(c4cc(OC)c(O)c(-c5cc(C6Oc7cc(O)cc(O)c7C(=O)C6O)cc(O)c5O)c4)OCC23)ccc1O.

What is the InChIKey of 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The InChIKey is TXOKTGDAECRVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O13/c1-44-25-8-14(3-4-22(25)37)33-20-12-47-34(21(20)13-46-33)16-6-19(30(41)27(9-16)45-2)18-5-15(7-24(39)29(18)40)35-32(43)31(42)28-23(38)10-17(36)11-26(28)48-35/h3-11,20-21,32-41,43H,12-13H2,1-2H3.

What are the key properties of 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 660.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydroxy-5-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162955463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).