8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

C50H54O9 — CID 74429536

IUPAC8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2Cc2cc3c(c(CC=C(C)C)c2O)OC2c4cc(CC=C(C)C)c(O)cc4OCC32)c(O)cc1O
InChIInChI=1S/C50H54O9/c1-25(2)9-13-29-17-37(42(53)22-40(29)51)49-34(36-21-43(54)46(56)33(48(36)58-49)16-12-28(7)8)19-31-20-35-39-24-57-44-23-41(52)30(14-10-26(3)4)18-38(44)50(39)59-47(35)32(45(31)55)15-11-27(5)6/h9-12,17-18,20-23,39,50-56H,13-16,19,24H2,1-8H3
InChIKeyACAJJERRPMQMTK-UHFFFAOYSA-N
MW798.97 g/mol
LogP11.57
Rot. Bonds11

About 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (PubChem CID 74429536) has the molecular formula C50H54O9 and a molecular weight of 798.97 g/mol. Its IUPAC name is 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID74429536
Molecular FormulaC50H54O9
Molecular Weight798.97 g/mol
Exact Mass798.38
IUPAC Name8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2Cc2cc3c(c(CC=C(C)C)c2O)OC2c4cc(CC=C(C)C)c(O)cc4OCC32)c(O)cc1O
InChIInChI=1S/C50H54O9/c1-25(2)9-13-29-17-37(42(53)22-40(29)51)49-34(36-21-43(54)46(56)33(48(36)58-49)16-12-28(7)8)19-31-20-35-39-24-57-44-23-41(52)30(14-10-26(3)4)18-38(44)50(39)59-47(35)32(45(31)55)15-11-27(5)6/h9-12,17-18,20-23,39,50-56H,13-16,19,24H2,1-8H3
InChIKeyACAJJERRPMQMTK-UHFFFAOYSA-N
XLogP11.57
TPSA152.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.97
LogP ≤ 511.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The IUPAC name of 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (CID 74429536) is 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.
What is the SMILES notation for 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The canonical SMILES for 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2Cc2cc3c(c(CC=C(C)C)c2O)OC2c4cc(CC=C(C)C)c(O)cc4OCC32)c(O)cc1O.
What is the InChIKey of 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The InChIKey is ACAJJERRPMQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O9/c1-25(2)9-13-29-17-37(42(53)22-40(29)51)49-34(36-21-43(54)46(56)33(48(36)58-49)16-12-28(7)8)19-31-20-35-39-24-57-44-23-41(52)30(14-10-26(3)4)18-38(44)50(39)59-47(35)32(45(31)55)15-11-27(5)6/h9-12,17-18,20-23,39,50-56H,13-16,19,24H2,1-8H3.
What are the key properties of 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol has a molecular weight of 798.97 g/mol, XLogP of 11.57, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is sourced from PubChem (CID 74429536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).