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

C51H54O9 — CID 162842380

IUPAC(6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESC=C(c1cc2c(c(CC=C(C)C)c1O)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@H]21)c1c(-c2cc(CC=C(C)C)c(O)cc2O)oc2c(CC=C(C)C)c(O)c(O)cc12
InChIInChI=1S/C51H54O9/c1-25(2)10-14-30-18-36(42(54)22-40(30)52)51-45(38-21-43(55)47(57)33(49(38)60-51)17-13-28(7)8)29(9)34-20-35-39-24-58-44-23-41(53)31(15-11-26(3)4)19-37(44)50(39)59-48(35)32(46(34)56)16-12-27(5)6/h10-13,18-23,39,50,52-57H,9,14-17,24H2,1-8H3/t39-,50-/m0/s1
InChIKeyIFTKTULJHYNZFN-JNDMVHLXSA-N
MW810.98 g/mol
LogP12.04
Rot. Bonds11

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

(6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (PubChem CID 162842380) has the molecular formula C51H54O9 and a molecular weight of 810.98 g/mol. Its IUPAC name is (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name(6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID162842380
Molecular FormulaC51H54O9
Molecular Weight810.98 g/mol
Exact Mass810.38
IUPAC Name(6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESC=C(c1cc2c(c(CC=C(C)C)c1O)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@H]21)c1c(-c2cc(CC=C(C)C)c(O)cc2O)oc2c(CC=C(C)C)c(O)c(O)cc12
InChIInChI=1S/C51H54O9/c1-25(2)10-14-30-18-36(42(54)22-40(30)52)51-45(38-21-43(55)47(57)33(49(38)60-51)17-13-28(7)8)29(9)34-20-35-39-24-58-44-23-41(53)31(15-11-26(3)4)19-37(44)50(39)59-48(35)32(46(34)56)16-12-27(5)6/h10-13,18-23,39,50,52-57H,9,14-17,24H2,1-8H3/t39-,50-/m0/s1
InChIKeyIFTKTULJHYNZFN-JNDMVHLXSA-N
XLogP12.04
TPSA152.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 512.04
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 (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The IUPAC name of (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (CID 162842380) is (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-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 (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The canonical SMILES for (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is C=C(c1cc2c(c(CC=C(C)C)c1O)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@H]21)c1c(-c2cc(CC=C(C)C)c(O)cc2O)oc2c(CC=C(C)C)c(O)c(O)cc12.
What is the InChIKey of (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The InChIKey is IFTKTULJHYNZFN-JNDMVHLXSA-N. The full InChI is InChI=1S/C51H54O9/c1-25(2)10-14-30-18-36(42(54)22-40(30)52)51-45(38-21-43(55)47(57)33(49(38)60-51)17-13-28(7)8)29(9)34-20-35-39-24-58-44-23-41(53)31(15-11-26(3)4)19-37(44)50(39)59-48(35)32(46(34)56)16-12-27(5)6/h10-13,18-23,39,50,52-57H,9,14-17,24H2,1-8H3/t39-,50-/m0/s1.
What are the key properties of (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
(6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-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 810.98 g/mol, XLogP of 12.04, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-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 162842380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).