[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate

C34H32O11 — CID 138990084

IUPAC[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
SMILESCOc1cc(C2OC(c3ccc(OC(=O)c4ccc(O)cc4)c(OC)c3)C(CO)C2CO)ccc1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C34H32O11/c1-41-29-15-21(7-13-27(29)43-33(39)19-3-9-23(37)10-4-19)31-25(17-35)26(18-36)32(45-31)22-8-14-28(30(16-22)42-2)44-34(40)20-5-11-24(38)12-6-20/h3-16,25-26,31-32,35-38H,17-18H2,1-2H3
InChIKeyJGRLOCRAWZZZIB-UHFFFAOYSA-N
MW616.62 g/mol
LogP4.58
Rot. Bonds10

About [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate

[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate (PubChem CID 138990084) has the molecular formula C34H32O11 and a molecular weight of 616.62 g/mol. Its IUPAC name is [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
PubChem CID138990084
Molecular FormulaC34H32O11
Molecular Weight616.62 g/mol
Exact Mass616.19
IUPAC Name[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate
SMILESCOc1cc(C2OC(c3ccc(OC(=O)c4ccc(O)cc4)c(OC)c3)C(CO)C2CO)ccc1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C34H32O11/c1-41-29-15-21(7-13-27(29)43-33(39)19-3-9-23(37)10-4-19)31-25(17-35)26(18-36)32(45-31)22-8-14-28(30(16-22)42-2)44-34(40)20-5-11-24(38)12-6-20/h3-16,25-26,31-32,35-38H,17-18H2,1-2H3
InChIKeyJGRLOCRAWZZZIB-UHFFFAOYSA-N
XLogP4.58
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
CID 51694144
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
(E)-2-[[4-[(E)-2-carboxy-3-(4-hydroxyphenyl)prop-2-enyl]-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 150171347
[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10025797
[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72743737
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847
[(2R,3S,4R,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxyphenyl)ethylcarbamoyl]oxolan-3-yl]methyl acetate
CID 162901016
[2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 142740984
[3-(3,4-dimethoxyphenyl)oxiran-2-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 46886656

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate (CID 138990084) is [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate is COc1cc(C2OC(c3ccc(OC(=O)c4ccc(O)cc4)c(OC)c3)C(CO)C2CO)ccc1OC(=O)c1ccc(O)cc1.
What is the InChIKey of [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate?
The InChIKey is JGRLOCRAWZZZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O11/c1-41-29-15-21(7-13-27(29)43-33(39)19-3-9-23(37)10-4-19)31-25(17-35)26(18-36)32(45-31)22-8-14-28(30(16-22)42-2)44-34(40)20-5-11-24(38)12-6-20/h3-16,25-26,31-32,35-38H,17-18H2,1-2H3.
What are the key properties of [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate?
[4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate has a molecular weight of 616.62 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 138990084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).