(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

C41H40O12 — CID 174168662

IUPAC(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILESC=C(/C(O)=C\C(O)=C/C)[C@H]1CC(C)=C[C@H](c2c(O)cc3c(c2O)C(=O)[C@@]2(O)Oc4cc(O)ccc4[C@@]2(CC=C(C)C)O3)[C@@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C41H40O12/c1-6-23(42)16-30(46)21(5)27-11-20(4)12-28(34(27)37(48)22-13-25(44)15-26(45)14-22)35-31(47)18-33-36(38(35)49)39(50)41(51)40(52-33,10-9-19(2)3)29-8-7-24(43)17-32(29)53-41/h6-9,12-18,27-28,34,42-47,49,51H,5,10-11H2,1-4H3/b23-6+,30-16+/t27-,28+,34-,40-,41-/m1/s1
InChIKeyPDZMPNCKKJOXAA-GDYTUXDNSA-N
MW724.76 g/mol
LogP7.13
Rot. Bonds8

About (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one (PubChem CID 174168662) has the molecular formula C41H40O12 and a molecular weight of 724.76 g/mol. Its IUPAC name is (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.

Molecular Properties

Compound Name(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
PubChem CID174168662
Molecular FormulaC41H40O12
Molecular Weight724.76 g/mol
Exact Mass724.25
IUPAC Name(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILESC=C(/C(O)=C\C(O)=C/C)[C@H]1CC(C)=C[C@H](c2c(O)cc3c(c2O)C(=O)[C@@]2(O)Oc4cc(O)ccc4[C@@]2(CC=C(C)C)O3)[C@@H]1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C41H40O12/c1-6-23(42)16-30(46)21(5)27-11-20(4)12-28(34(27)37(48)22-13-25(44)15-26(45)14-22)35-31(47)18-33-36(38(35)49)39(50)41(51)40(52-33,10-9-19(2)3)29-8-7-24(43)17-32(29)53-41/h6-9,12-18,27-28,34,42-47,49,51H,5,10-11H2,1-4H3/b23-6+,30-16+/t27-,28+,34-,40-,41-/m1/s1
InChIKeyPDZMPNCKKJOXAA-GDYTUXDNSA-N
XLogP7.13
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 57.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The IUPAC name of (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one (CID 174168662) is (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.
What is the SMILES notation for (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The canonical SMILES for (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one is C=C(/C(O)=C\C(O)=C/C)[C@H]1CC(C)=C[C@H](c2c(O)cc3c(c2O)C(=O)[C@@]2(O)Oc4cc(O)ccc4[C@@]2(CC=C(C)C)O3)[C@@H]1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The InChIKey is PDZMPNCKKJOXAA-GDYTUXDNSA-N. The full InChI is InChI=1S/C41H40O12/c1-6-23(42)16-30(46)21(5)27-11-20(4)12-28(34(27)37(48)22-13-25(44)15-26(45)14-22)35-31(47)18-33-36(38(35)49)39(50)41(51)40(52-33,10-9-19(2)3)29-8-7-24(43)17-32(29)53-41/h6-9,12-18,27-28,34,42-47,49,51H,5,10-11H2,1-4H3/b23-6+,30-16+/t27-,28+,34-,40-,41-/m1/s1.
What are the key properties of (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one has a molecular weight of 724.76 g/mol, XLogP of 7.13, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one is sourced from PubChem (CID 174168662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).