2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one

C30H32O8 — CID 162992074

IUPAC2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(OCC(CO)CO)c3c(=O)c2O)cc(Cc2ccccc2)c1O
InChIInChI=1S/C30H32O8/c1-17(2)8-20-10-22(11-21(27(20)34)9-18-6-4-3-5-7-18)30-29(36)28(35)26-24(37-16-19(14-31)15-32)12-23(33)13-25(26)38-30/h3-7,10-13,17,19,31-34,36H,8-9,14-16H2,1-2H3
InChIKeyJMNWAPVMSZFGLT-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.35
Rot. Bonds10

About 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one

2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one (PubChem CID 162992074) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one.

Molecular Properties

Compound Name2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one
PubChem CID162992074
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(OCC(CO)CO)c3c(=O)c2O)cc(Cc2ccccc2)c1O
InChIInChI=1S/C30H32O8/c1-17(2)8-20-10-22(11-21(27(20)34)9-18-6-4-3-5-7-18)30-29(36)28(35)26-24(37-16-19(14-31)15-32)12-23(33)13-25(26)38-30/h3-7,10-13,17,19,31-34,36H,8-9,14-16H2,1-2H3
InChIKeyJMNWAPVMSZFGLT-UHFFFAOYSA-N
XLogP4.35
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one with MolForge

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Related Compounds

2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one
CID 162802981
2-(3-benzyl-4-hydroxyphenyl)-3,7-dihydroxy-5-(2-hydroxyethoxy)chromen-4-one
CID 162811970
2-(3-benzyl-4-hydroxyphenyl)-5-(1,5-dihydroxypentan-2-yloxy)-3,7-dihydroxychromen-4-one
CID 163080562
2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
CID 163080563
5-[(4,8-dihydroxy-1,2-dithiacycloundec-7-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
CID 162808785
5-[(12,16-dihydroxy-7,8-dithiaspiro[5.10]hexadecan-13-yl)oxy]-3,7-dihydroxy-2-[4-hydroxy-3-[(3-hydroxyphenyl)methyl]-5-(2-methylpropyl)phenyl]chromen-4-one
CID 162802599
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
3-hydroxy-7-methyl-2-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-5-phenylmethoxychromen-4-one
CID 118886915
3-hydroxy-2-phenyl-5,7-bis(trimethylsilyloxy)chromen-4-one
CID 528412
4-benzyl-3,5-bis(2-methylpropyl)phenol
CID 21430786
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-(2-methylpropoxy)-7-phenylmethoxychromen-4-one
CID 145041831

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one?
The IUPAC name of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one (CID 162992074) is 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one.
What is the SMILES notation for 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one?
The canonical SMILES for 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one is CC(C)Cc1cc(-c2oc3cc(O)cc(OCC(CO)CO)c3c(=O)c2O)cc(Cc2ccccc2)c1O.
What is the InChIKey of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one?
The InChIKey is JMNWAPVMSZFGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O8/c1-17(2)8-20-10-22(11-21(27(20)34)9-18-6-4-3-5-7-18)30-29(36)28(35)26-24(37-16-19(14-31)15-32)12-23(33)13-25(26)38-30/h3-7,10-13,17,19,31-34,36H,8-9,14-16H2,1-2H3.
What are the key properties of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one?
2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one has a molecular weight of 520.58 g/mol, XLogP of 4.35, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one is sourced from PubChem (CID 162992074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).