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

C50H52O10 — CID 25243393

IUPAC[(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone
SMILESCC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2C(=O)c2cc3c(c(CC=C(C)C)c2O)O[C@H]2c4ccc(O)c(CC=C(C)C)c4OC[C@@H]32)c(O)cc1O
InChIInChI=1S/C50H52O10/c1-24(2)9-13-28-19-34(40(53)22-39(28)52)50-42(35-21-41(54)44(56)31(48(35)60-50)16-12-27(7)8)45(57)36-20-33-37-23-58-46-29(14-10-25(3)4)38(51)18-17-32(46)49(37)59-47(33)30(43(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t37-,49-/m0/s1
InChIKeyKYGKFGJZDFSTOO-HNKXTRRSSA-N
MW812.96 g/mol
LogP11.21
Rot. Bonds11

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

[(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone (PubChem CID 25243393) has the molecular formula C50H52O10 and a molecular weight of 812.96 g/mol. Its IUPAC name is [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name[(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone
PubChem CID25243393
Molecular FormulaC50H52O10
Molecular Weight812.96 g/mol
Exact Mass812.36
IUPAC Name[(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone
SMILESCC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2C(=O)c2cc3c(c(CC=C(C)C)c2O)O[C@H]2c4ccc(O)c(CC=C(C)C)c4OC[C@@H]32)c(O)cc1O
InChIInChI=1S/C50H52O10/c1-24(2)9-13-28-19-34(40(53)22-39(28)52)50-42(35-21-41(54)44(56)31(48(35)60-50)16-12-27(7)8)45(57)36-20-33-37-23-58-46-29(14-10-25(3)4)38(51)18-17-32(46)49(37)59-47(33)30(43(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t37-,49-/m0/s1
InChIKeyKYGKFGJZDFSTOO-HNKXTRRSSA-N
XLogP11.21
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 511.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

Analyze [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone (CID 25243393) is [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone is CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)c(O)cc3c2C(=O)c2cc3c(c(CC=C(C)C)c2O)O[C@H]2c4ccc(O)c(CC=C(C)C)c4OC[C@@H]32)c(O)cc1O.
What is the InChIKey of [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone?
The InChIKey is KYGKFGJZDFSTOO-HNKXTRRSSA-N. The full InChI is InChI=1S/C50H52O10/c1-24(2)9-13-28-19-34(40(53)22-39(28)52)50-42(35-21-41(54)44(56)31(48(35)60-50)16-12-27(7)8)45(57)36-20-33-37-23-58-46-29(14-10-25(3)4)38(51)18-17-32(46)49(37)59-47(33)30(43(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t37-,49-/m0/s1.
What are the key properties of [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone?
[(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone has a molecular weight of 812.96 g/mol, XLogP of 11.21, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 25243393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).