2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol

C40H40O10 — CID 45275140

IUPAC2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
SMILESC=C1[C@@H](c2ccc(O)c(OC)c2)O[C@@H](c2ccc(O)c(OC)c2)[C@@]12CCC1=C(C2)[C@@H](c2ccc(O)c(OC)c2)O[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37-,38+,39-,40+/m0/s1
InChIKeyGVLSMMAPMUCRRO-OQZGELFMSA-N
MW680.75 g/mol
LogP7.89
Rot. Bonds8

About 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol

2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol (PubChem CID 45275140) has the molecular formula C40H40O10 and a molecular weight of 680.75 g/mol. Its IUPAC name is 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
PubChem CID45275140
Molecular FormulaC40H40O10
Molecular Weight680.75 g/mol
Exact Mass680.26
IUPAC Name2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
SMILESC=C1[C@@H](c2ccc(O)c(OC)c2)O[C@@H](c2ccc(O)c(OC)c2)[C@@]12CCC1=C(C2)[C@@H](c2ccc(O)c(OC)c2)O[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37-,38+,39-,40+/m0/s1
InChIKeyGVLSMMAPMUCRRO-OQZGELFMSA-N
XLogP7.89
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol?
The IUPAC name of 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol (CID 45275140) is 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol?
The canonical SMILES for 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol is C=C1[C@@H](c2ccc(O)c(OC)c2)O[C@@H](c2ccc(O)c(OC)c2)[C@@]12CCC1=C(C2)[C@@H](c2ccc(O)c(OC)c2)O[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol?
The InChIKey is GVLSMMAPMUCRRO-OQZGELFMSA-N. The full InChI is InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37-,38+,39-,40+/m0/s1.
What are the key properties of 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol?
2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol has a molecular weight of 680.75 g/mol, XLogP of 7.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol is sourced from PubChem (CID 45275140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).