(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

C45H44O12 — CID 163031631

IUPAC(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)[C@@H]2C[C@@H](c3ccc(O)cc3O)C(C)=C[C@H]2c2c(O)cc3c(c2O)C(=O)[C@@]2(CC=C(C)C)Oc4cc(O)ccc4[C@@]2(O)O3)c1O
InChIInChI=1S/C45H44O12/c1-21(2)6-9-27-33(48)13-11-28(40(27)51)41(52)31-19-29(26-10-7-24(46)17-34(26)49)23(5)16-30(31)38-35(50)20-37-39(42(38)53)43(54)44(15-14-22(3)4)45(55,57-37)32-12-8-25(47)18-36(32)56-44/h6-8,10-14,16-18,20,29-31,46-51,53,55H,9,15,19H2,1-5H3/t29-,30-,31-,44-,45-/m1/s1
InChIKeyPACMLWNQFXFXQH-RCAMNZBGSA-N
MW776.84 g/mol
LogP7.76
Rot. Bonds8

About (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one (PubChem CID 163031631) has the molecular formula C45H44O12 and a molecular weight of 776.84 g/mol. Its IUPAC name is (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.

Molecular Properties

Compound Name(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
PubChem CID163031631
Molecular FormulaC45H44O12
Molecular Weight776.84 g/mol
Exact Mass776.28
IUPAC Name(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)[C@@H]2C[C@@H](c3ccc(O)cc3O)C(C)=C[C@H]2c2c(O)cc3c(c2O)C(=O)[C@@]2(CC=C(C)C)Oc4cc(O)ccc4[C@@]2(O)O3)c1O
InChIInChI=1S/C45H44O12/c1-21(2)6-9-27-33(48)13-11-28(40(27)51)41(52)31-19-29(26-10-7-24(46)17-34(26)49)23(5)16-30(31)38-35(50)20-37-39(42(38)53)43(54)44(15-14-22(3)4)45(55,57-37)32-12-8-25(47)18-36(32)56-44/h6-8,10-14,16-18,20,29-31,46-51,53,55H,9,15,19H2,1-5H3/t29-,30-,31-,44-,45-/m1/s1
InChIKeyPACMLWNQFXFXQH-RCAMNZBGSA-N
XLogP7.76
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.84
LogP ≤ 57.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one with MolForge

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Related Compounds

2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 23641096
2-[(6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 5321099
(5aR,10aS)-2-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-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 15479639
(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
2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one
CID 72549228
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
CID 154972574
(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 162901764
(2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 162891042
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
[(1S,2S,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
CID 162915380
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 121492660

Frequently Asked Questions

What is the IUPAC name of (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The IUPAC name of (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one (CID 163031631) is (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.
What is the SMILES notation for (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The canonical SMILES for (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one is CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2C[C@@H](c3ccc(O)cc3O)C(C)=C[C@H]2c2c(O)cc3c(c2O)C(=O)[C@@]2(CC=C(C)C)Oc4cc(O)ccc4[C@@]2(O)O3)c1O.
What is the InChIKey of (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The InChIKey is PACMLWNQFXFXQH-RCAMNZBGSA-N. The full InChI is InChI=1S/C45H44O12/c1-21(2)6-9-27-33(48)13-11-28(40(27)51)41(52)31-19-29(26-10-7-24(46)17-34(26)49)23(5)16-30(31)38-35(50)20-37-39(42(38)53)43(54)44(15-14-22(3)4)45(55,57-37)32-12-8-25(47)18-36(32)56-44/h6-8,10-14,16-18,20,29-31,46-51,53,55H,9,15,19H2,1-5H3/t29-,30-,31-,44-,45-/m1/s1.
What are the key properties of (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one has a molecular weight of 776.84 g/mol, XLogP of 7.76, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one is sourced from PubChem (CID 163031631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).