(6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one

C50H52O10 — CID 45269771

IUPAC(6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCC1=C(O)C(Cc2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c(CC=C(C)C)c(O)c(O)cc23)=C[C@@H]2c3c(c4cc(CC=C(C)C)c(O)cc4oc3=O)O[C@H]12
InChIInChI=1S/C50H52O10/c1-24(2)9-13-28-17-35(40(53)22-38(28)51)48-33(34-21-41(54)45(56)32(46(34)59-48)16-12-27(7)8)19-30-20-37-43-49(60-47(37)31(44(30)55)15-11-26(5)6)36-18-29(14-10-25(3)4)39(52)23-42(36)58-50(43)57/h9-12,17-18,20-23,37,47,51-56H,13-16,19H2,1-8H3/t37-,47-/m1/s1
InChIKeyPAVZTJIGFNIHRN-IPQOFHBNSA-N
MW812.96 g/mol
LogP11.46
Rot. Bonds11

About (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one

(6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 45269771) has the molecular formula C50H52O10 and a molecular weight of 812.96 g/mol. Its IUPAC name is (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name(6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID45269771
Molecular FormulaC50H52O10
Molecular Weight812.96 g/mol
Exact Mass812.36
IUPAC Name(6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC(C)=CCC1=C(O)C(Cc2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c(CC=C(C)C)c(O)c(O)cc23)=C[C@@H]2c3c(c4cc(CC=C(C)C)c(O)cc4oc3=O)O[C@H]12
InChIInChI=1S/C50H52O10/c1-24(2)9-13-28-17-35(40(53)22-38(28)51)48-33(34-21-41(54)45(56)32(46(34)59-48)16-12-27(7)8)19-30-20-37-43-49(60-47(37)31(44(30)55)15-11-26(5)6)36-18-29(14-10-25(3)4)39(52)23-42(36)58-50(43)57/h9-12,17-18,20-23,37,47,51-56H,13-16,19H2,1-8H3/t37-,47-/m1/s1
InChIKeyPAVZTJIGFNIHRN-IPQOFHBNSA-N
XLogP11.46
TPSA173.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 511.46
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one (CID 45269771) is (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one is CC(C)=CCC1=C(O)C(Cc2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c(CC=C(C)C)c(O)c(O)cc23)=C[C@@H]2c3c(c4cc(CC=C(C)C)c(O)cc4oc3=O)O[C@H]12.
What is the InChIKey of (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is PAVZTJIGFNIHRN-IPQOFHBNSA-N. The full InChI is InChI=1S/C50H52O10/c1-24(2)9-13-28-17-35(40(53)22-38(28)51)48-33(34-21-41(54)45(56)32(46(34)59-48)16-12-27(7)8)19-30-20-37-43-49(60-47(37)31(44(30)55)15-11-26(5)6)36-18-29(14-10-25(3)4)39(52)23-42(36)58-50(43)57/h9-12,17-18,20-23,37,47,51-56H,13-16,19H2,1-8H3/t37-,47-/m1/s1.
What are the key properties of (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one?
(6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 812.96 g/mol, XLogP of 11.46, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 45269771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).