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

C29H30O7 — CID 162802981

IUPAC2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(OCCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1O
InChIInChI=1S/C29H30O7/c1-17(2)11-19-13-21(14-20(26(19)32)12-18-7-4-3-5-8-18)29-28(34)27(33)25-23(35-10-6-9-30)15-22(31)16-24(25)36-29/h3-5,7-8,13-17,30-32,34H,6,9-12H2,1-2H3
InChIKeyKUSOKOIXRLJTAW-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.13
Rot. Bonds9

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

2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one (PubChem CID 162802981) has the molecular formula C29H30O7 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one.

Molecular Properties

Compound Name2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one
PubChem CID162802981
Molecular FormulaC29H30O7
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one
SMILESCC(C)Cc1cc(-c2oc3cc(O)cc(OCCCO)c3c(=O)c2O)cc(Cc2ccccc2)c1O
InChIInChI=1S/C29H30O7/c1-17(2)11-19-13-21(14-20(26(19)32)12-18-7-4-3-5-8-18)29-28(34)27(33)25-23(35-10-6-9-30)15-22(31)16-24(25)36-29/h3-5,7-8,13-17,30-32,34H,6,9-12H2,1-2H3
InChIKeyKUSOKOIXRLJTAW-UHFFFAOYSA-N
XLogP5.13
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one
CID 162992074
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
2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
CID 171380544
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
2-[(13R)-13-(cyclohexylamino)-4-hydroxy-5-(2-methylpropyl)-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(18),3,5,7,14,16-hexaen-7-yl]-5-[(2S)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
CID 163005556
8-(3-benzyl-4-hydroxyphenyl)-5,9-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-10-one
CID 163052038

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one?
The IUPAC name of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one (CID 162802981) is 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one.
What is the SMILES notation for 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one?
The canonical SMILES for 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one is CC(C)Cc1cc(-c2oc3cc(O)cc(OCCCO)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-hydroxypropoxy)chromen-4-one?
The InChIKey is KUSOKOIXRLJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O7/c1-17(2)11-19-13-21(14-20(26(19)32)12-18-7-4-3-5-8-18)29-28(34)27(33)25-23(35-10-6-9-30)15-22(31)16-24(25)36-29/h3-5,7-8,13-17,30-32,34H,6,9-12H2,1-2H3.
What are the key properties of 2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one?
2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one has a molecular weight of 490.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxypropoxy)chromen-4-one is sourced from PubChem (CID 162802981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).