3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate

C26H34O10 — CID 162818155

IUPAC3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
SMILESCOc1cc(CCC(=O)OCCCO)cc(-c2cc(CCC(=O)OCCCO)cc(OC)c2O)c1O
InChIInChI=1S/C26H34O10/c1-33-21-15-17(5-7-23(29)35-11-3-9-27)13-19(25(21)31)20-14-18(16-22(34-2)26(20)32)6-8-24(30)36-12-4-10-28/h13-16,27-28,31-32H,3-12H2,1-2H3
InChIKeyJYHVNFGVUQDQAA-UHFFFAOYSA-N
MW506.55 g/mol
LogP2.50
Rot. Bonds15

About 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate

3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate (PubChem CID 162818155) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
PubChem CID162818155
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
SMILESCOc1cc(CCC(=O)OCCCO)cc(-c2cc(CCC(=O)OCCCO)cc(OC)c2O)c1O
InChIInChI=1S/C26H34O10/c1-33-21-15-17(5-7-23(29)35-11-3-9-27)13-19(25(21)31)20-14-18(16-22(34-2)26(20)32)6-8-24(30)36-12-4-10-28/h13-16,27-28,31-32H,3-12H2,1-2H3
InChIKeyJYHVNFGVUQDQAA-UHFFFAOYSA-N
XLogP2.50
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate with MolForge

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Related Compounds

propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 174513946
butyl 3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 66734188
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
CID 139407134
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
butyl 2-(3,4-dihydroxy-5-methoxyphenyl)acetate
CID 135071124
ethyl 3-[4-hydroxy-3-(1H-indol-5-yl)-5-methoxyphenyl]propanoate
CID 22558987

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate?
The IUPAC name of 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate (CID 162818155) is 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate.
What is the SMILES notation for 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate?
The canonical SMILES for 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate is COc1cc(CCC(=O)OCCCO)cc(-c2cc(CCC(=O)OCCCO)cc(OC)c2O)c1O.
What is the InChIKey of 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate?
The InChIKey is JYHVNFGVUQDQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O10/c1-33-21-15-17(5-7-23(29)35-11-3-9-27)13-19(25(21)31)20-14-18(16-22(34-2)26(20)32)6-8-24(30)36-12-4-10-28/h13-16,27-28,31-32H,3-12H2,1-2H3.
What are the key properties of 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate?
3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate has a molecular weight of 506.55 g/mol, XLogP of 2.50, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate is sourced from PubChem (CID 162818155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).