(1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol

C80H84O18 — CID 158763161

About (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol

(1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol (PubChem CID 158763161) has the molecular formula C80H84O18 and a molecular weight of 1333.53 g/mol. Its IUPAC name is (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol.

Molecular Properties

• Compound Name: (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol
• PubChem CID: 158763161
• Molecular Formula: C80H84O18
• Molecular Weight: 1333.53 g/mol
• Exact Mass: 1332.57
• IUPAC Name: (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol
• SMILES: COc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@](C)(O)[C@@]23CCC2=C(C3)[C@@H](c3ccc(O)c(OC)c3)O[C@H]2c2ccc(O)c(C)c2)cc1O.COc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@](C)(O)[C@]23CCC2=C(C3)[C@@H](c3ccc(O)c(OC)c3)O[C@H]2c2ccc(O)c(C)c2)cc1O
• InChI: InChI=1S/2C40H42O9/c2*1-21-16-23(6-10-29(21)41)35-27-14-15-40(20-28(27)36(48-35)24-7-12-31(43)34(19-24)47-5)38(26-9-13-33(46-4)32(44)18-26)49-37(39(40,3)45)25-8-11-30(42)22(2)17-25/h2*6-13,16-19,35-38,41-45H,14-15,20H2,1-5H3/t35-,36+,37+,38-,39-,40+;35-,36+,37+,38-,39-,40-/m00/s1
• InChIKey: IOXRCPVYFDBWSH-OVYSBBBNSA-N
• XLogP: 15.37
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.53
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol?

The IUPAC name of (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol (CID 158763161) is (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol.

What is the SMILES notation for (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol?

The canonical SMILES for (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol is COc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@](C)(O)[C@@]23CCC2=C(C3)[C@@H](c3ccc(O)c(OC)c3)O[C@H]2c2ccc(O)c(C)c2)cc1O.COc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@](C)(O)[C@]23CCC2=C(C3)[C@@H](c3ccc(O)c(OC)c3)O[C@H]2c2ccc(O)c(C)c2)cc1O.

What is the InChIKey of (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol?

The InChIKey is IOXRCPVYFDBWSH-OVYSBBBNSA-N. The full InChI is InChI=1S/2C40H42O9/c2*1-21-16-23(6-10-29(21)41)35-27-14-15-40(20-28(27)36(48-35)24-7-12-31(43)34(19-24)47-5)38(26-9-13-33(46-4)32(44)18-26)49-37(39(40,3)45)25-8-11-30(42)22(2)17-25/h2*6-13,16-19,35-38,41-45H,14-15,20H2,1-5H3/t35-,36+,37+,38-,39-,40+;35-,36+,37+,38-,39-,40-/m00/s1.

What are the key properties of (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol?

(1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol has a molecular weight of 1333.53 g/mol, XLogP of 15.37, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2'R,3S,3'R,5'S,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol;(1R,2'R,3S,3'R,5'S,6R)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-2',3-bis(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-3'-ol is sourced from PubChem (CID 158763161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).