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

C40H42O8 — CID 58507631

IUPAC4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol
SMILESCOc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@H](C)[C@@]23CCC2=C(C3)[C@@H](c3ccc(O)c(OC)c3)O[C@H]2c2ccc(O)c(C)c2)cc1O
InChIInChI=1S/C40H42O8/c1-21-16-24(6-10-30(21)41)36-23(3)40(39(48-36)27-9-13-34(45-4)33(44)18-27)15-14-28-29(20-40)38(26-8-12-32(43)35(19-26)46-5)47-37(28)25-7-11-31(42)22(2)17-25/h6-13,16-19,23,36-39,41-44H,14-15,20H2,1-5H3/t23-,36-,37-,38+,39-,40-/m0/s1
InChIKeyRRHJSOJKMMEBSA-JAZGBQCKSA-N
MW650.77 g/mol
LogP8.57
Rot. Bonds6

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

4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol (PubChem CID 58507631) has the molecular formula C40H42O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol
PubChem CID58507631
Molecular FormulaC40H42O8
Molecular Weight650.77 g/mol
Exact Mass650.29
IUPAC Name4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol
SMILESCOc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@H](C)[C@@]23CCC2=C(C3)[C@@H](c3ccc(O)c(OC)c3)O[C@H]2c2ccc(O)c(C)c2)cc1O
InChIInChI=1S/C40H42O8/c1-21-16-24(6-10-30(21)41)36-23(3)40(39(48-36)27-9-13-34(45-4)33(44)18-27)15-14-28-29(20-40)38(26-8-12-32(43)35(19-26)46-5)47-37(28)25-7-11-31(42)22(2)17-25/h6-13,16-19,23,36-39,41-44H,14-15,20H2,1-5H3/t23-,36-,37-,38+,39-,40-/m0/s1
InChIKeyRRHJSOJKMMEBSA-JAZGBQCKSA-N
XLogP8.57
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol with MolForge

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Related Compounds

(1R,2'R,3S,3'S,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'S,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 158763160
(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
(2R,3S,4R,5S)-2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol
CID 51723028
(2R,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-3,4-dimethyloxolan-3-ol
CID 51694138
5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102353917
(3R,3aR,6S,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
CID 162873785
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 166157644
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
4-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904
4-[4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol
CID 71331203
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol?
The IUPAC name of 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol (CID 58507631) is 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol.
What is the SMILES notation for 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol?
The canonical SMILES for 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol is COc1ccc([C@@H]2O[C@H](c3ccc(O)c(C)c3)[C@H](C)[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 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol?
The InChIKey is RRHJSOJKMMEBSA-JAZGBQCKSA-N. The full InChI is InChI=1S/C40H42O8/c1-21-16-24(6-10-30(21)41)36-23(3)40(39(48-36)27-9-13-34(45-4)33(44)18-27)15-14-28-29(20-40)38(26-8-12-32(43)35(19-26)46-5)47-37(28)25-7-11-31(42)22(2)17-25/h6-13,16-19,23,36-39,41-44H,14-15,20H2,1-5H3/t23-,36-,37-,38+,39-,40-/m0/s1.
What are the key properties of 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol?
4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol has a molecular weight of 650.77 g/mol, XLogP of 8.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2'S,3S,3'R,5'R,6S)-5'-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methylphenyl)-3'-methylspiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]-2-methylphenol is sourced from PubChem (CID 58507631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).