2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one

C27H26O8 — CID 163080563

IUPAC2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(O[C@@H](CO)CCCO)c12
InChIInChI=1S/C27H26O8/c28-10-4-7-20(15-29)34-22-13-19(30)14-23-24(22)25(32)26(33)27(35-23)17-8-9-21(31)18(12-17)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12-14,20,28-31,33H,4,7,10-11,15H2/t20-/m1/s1
InChIKeySQGZGPCAKBNMCX-HXUWFJFHSA-N
MW478.50 g/mol
LogP3.68
Rot. Bonds9

About 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one

2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one (PubChem CID 163080563) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
PubChem CID163080563
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(O[C@@H](CO)CCCO)c12
InChIInChI=1S/C27H26O8/c28-10-4-7-20(15-29)34-22-13-19(30)14-23-24(22)25(32)26(33)27(35-23)17-8-9-21(31)18(12-17)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12-14,20,28-31,33H,4,7,10-11,15H2/t20-/m1/s1
InChIKeySQGZGPCAKBNMCX-HXUWFJFHSA-N
XLogP3.68
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one with MolForge

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Related Compounds

2-(3-benzyl-4-hydroxyphenyl)-5-(1,5-dihydroxypentan-2-yloxy)-3,7-dihydroxychromen-4-one
CID 163080562
2-(3-benzyl-4-hydroxyphenyl)-3,7-dihydroxy-5-(2-hydroxyethoxy)chromen-4-one
CID 162811970
2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-(3-hydroxypropoxy)chromen-4-one
CID 162802981
2-[3-benzyl-4-hydroxy-5-(2-methylpropyl)phenyl]-3,7-dihydroxy-5-[3-hydroxy-2-(hydroxymethyl)propoxy]chromen-4-one
CID 162992074
8-(3-benzyl-4-hydroxyphenyl)-5,9-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyrano[2,3-f]chromen-10-one
CID 163052038
3,5,7-trihydroxy-2-phenylchromen-4-one
CID 162642124
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
3,5-dihydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 12775837
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
The IUPAC name of 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one (CID 163080563) is 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
The canonical SMILES for 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one is O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(O[C@@H](CO)CCCO)c12.
What is the InChIKey of 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
The InChIKey is SQGZGPCAKBNMCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26O8/c28-10-4-7-20(15-29)34-22-13-19(30)14-23-24(22)25(32)26(33)27(35-23)17-8-9-21(31)18(12-17)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12-14,20,28-31,33H,4,7,10-11,15H2/t20-/m1/s1.
What are the key properties of 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one?
2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one has a molecular weight of 478.50 g/mol, XLogP of 3.68, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-hydroxyphenyl)-5-[(2R)-1,5-dihydroxypentan-2-yl]oxy-3,7-dihydroxychromen-4-one is sourced from PubChem (CID 163080563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).