(6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one

C50H48O11 — CID 45273189

IUPAC(6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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(C(=O)c2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c4c(c(O)cc23)OC(C)(C)C=C4)=C[C@@H]2c3c(c4cc(CC=C(C)C)c(O)cc4oc3=O)O[C@H]12
InChIInChI=1S/C50H48O11/c1-23(2)9-12-26-17-30(37(53)21-35(26)51)47-40(33-20-38(54)46-29(45(33)60-47)15-16-50(7,8)61-46)43(56)34-19-32-41-48(59-44(32)28(42(34)55)14-11-25(5)6)31-18-27(13-10-24(3)4)36(52)22-39(31)58-49(41)57/h9-11,15-22,32,44,51-55H,12-14H2,1-8H3/t32-,44-/m1/s1
InChIKeySFSWWKXZIPWQFP-ULPWYVLESA-N
MW824.92 g/mol
LogP11.07
Rot. Bonds9

About (6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 45273189) has the molecular formula C50H48O11 and a molecular weight of 824.92 g/mol. Its IUPAC name is (6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID45273189
Molecular FormulaC50H48O11
Molecular Weight824.92 g/mol
Exact Mass824.32
IUPAC Name(6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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(C(=O)c2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c4c(c(O)cc23)OC(C)(C)C=C4)=C[C@@H]2c3c(c4cc(CC=C(C)C)c(O)cc4oc3=O)O[C@H]12
InChIInChI=1S/C50H48O11/c1-23(2)9-12-26-17-30(37(53)21-35(26)51)47-40(33-20-38(54)46-29(45(33)60-47)15-16-50(7,8)61-46)43(56)34-19-32-41-48(59-44(32)28(42(34)55)14-11-25(5)6)31-18-27(13-10-24(3)4)36(52)22-39(31)58-49(41)57/h9-11,15-22,32,44,51-55H,12-14H2,1-8H3/t32-,44-/m1/s1
InChIKeySFSWWKXZIPWQFP-ULPWYVLESA-N
XLogP11.07
TPSA180.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.92
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one (CID 45273189) is (6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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(C(=O)c2c(-c3cc(CC=C(C)C)c(O)cc3O)oc3c4c(c(O)cc23)OC(C)(C)C=C4)=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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is SFSWWKXZIPWQFP-ULPWYVLESA-N. The full InChI is InChI=1S/C50H48O11/c1-23(2)9-12-26-17-30(37(53)21-35(26)51)47-40(33-20-38(54)46-29(45(33)60-47)15-16-50(7,8)61-46)43(56)34-19-32-41-48(59-44(32)28(42(34)55)14-11-25(5)6)31-18-27(13-10-24(3)4)36(52)22-39(31)58-49(41)57/h9-11,15-22,32,44,51-55H,12-14H2,1-8H3/t32-,44-/m1/s1.
What are the key properties of (6bR,10aS)-8-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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 824.92 g/mol, XLogP of 11.07, 9 rotatable bonds, 5 hydrogen bond donors, and 11 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-hydroxy-7,7-dimethylfuro[2,3-f]chromene-3-carbonyl]-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 45273189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).