6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

C45H44O11 — CID 14558130

IUPAC6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1cc(C(=O)[C@@H]2[C@@H](c3c(O)cc4oc(-c5ccc(O)cc5O)c(CC=C(C)C)c(=O)c4c3O)C=C(C)C[C@H]2c2ccc(O)cc2O)c(O)cc1O
InChIInChI=1S/C45H44O11/c1-21(2)6-8-24-16-31(36(51)19-33(24)48)43(54)39-30(27-12-9-25(46)17-34(27)49)14-23(5)15-32(39)40-37(52)20-38-41(44(40)55)42(53)29(11-7-22(3)4)45(56-38)28-13-10-26(47)18-35(28)50/h6-7,9-10,12-13,15-20,30,32,39,46-52,55H,8,11,14H2,1-5H3/t30-,32-,39-/m0/s1
InChIKeyCOLHVNNPERBTCF-UMZBTNFZSA-N
MW760.84 g/mol
LogP8.84
Rot. Bonds9

About 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one

6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 14558130) has the molecular formula C45H44O11 and a molecular weight of 760.84 g/mol. Its IUPAC name is 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID14558130
Molecular FormulaC45H44O11
Molecular Weight760.84 g/mol
Exact Mass760.29
IUPAC Name6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1cc(C(=O)[C@@H]2[C@@H](c3c(O)cc4oc(-c5ccc(O)cc5O)c(CC=C(C)C)c(=O)c4c3O)C=C(C)C[C@H]2c2ccc(O)cc2O)c(O)cc1O
InChIInChI=1S/C45H44O11/c1-21(2)6-8-24-16-31(36(51)19-33(24)48)43(54)39-30(27-12-9-25(46)17-34(27)49)14-23(5)15-32(39)40-37(52)20-38-41(44(40)55)42(53)29(11-7-22(3)4)45(56-38)28-13-10-26(47)18-35(28)50/h6-7,9-10,12-13,15-20,30,32,39,46-52,55H,8,11,14H2,1-5H3/t30-,32-,39-/m0/s1
InChIKeyCOLHVNNPERBTCF-UMZBTNFZSA-N
XLogP8.84
TPSA209.12 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 58.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one (CID 14558130) is 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1cc(C(=O)[C@@H]2[C@@H](c3c(O)cc4oc(-c5ccc(O)cc5O)c(CC=C(C)C)c(=O)c4c3O)C=C(C)C[C@H]2c2ccc(O)cc2O)c(O)cc1O.
What is the InChIKey of 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is COLHVNNPERBTCF-UMZBTNFZSA-N. The full InChI is InChI=1S/C45H44O11/c1-21(2)6-8-24-16-31(36(51)19-33(24)48)43(54)39-30(27-12-9-25(46)17-34(27)49)14-23(5)15-32(39)40-37(52)20-38-41(44(40)55)42(53)29(11-7-22(3)4)45(56-38)28-13-10-26(47)18-35(28)50/h6-7,9-10,12-13,15-20,30,32,39,46-52,55H,8,11,14H2,1-5H3/t30-,32-,39-/m0/s1.
What are the key properties of 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one?
6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 760.84 g/mol, XLogP of 8.84, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 14558130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).