3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid

C18H27O10P — CID 144676906

IUPAC3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid
SMILESCCC(OP(=O)(O)OCCC(=O)O)C(COC(=O)CCc1ccccc1O)OC
InChIInChI=1S/C18H27O10P/c1-3-15(28-29(23,24)27-11-10-17(20)21)16(25-2)12-26-18(22)9-8-13-6-4-5-7-14(13)19/h4-7,15-16,19H,3,8-12H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyCPRNRTBSWVLWDQ-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.27
Rot. Bonds14

About 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid

3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid (PubChem CID 144676906) has the molecular formula C18H27O10P and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid
PubChem CID144676906
Molecular FormulaC18H27O10P
Molecular Weight434.38 g/mol
Exact Mass434.13
IUPAC Name3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid
SMILESCCC(OP(=O)(O)OCCC(=O)O)C(COC(=O)CCc1ccccc1O)OC
InChIInChI=1S/C18H27O10P/c1-3-15(28-29(23,24)27-11-10-17(20)21)16(25-2)12-26-18(22)9-8-13-6-4-5-7-14(13)19/h4-7,15-16,19H,3,8-12H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyCPRNRTBSWVLWDQ-UHFFFAOYSA-N
XLogP2.27
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-3-[hydroxy-[2-methoxy-1-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]pentan-3-yl]oxyphosphoryl]oxybutanoic acid
CID 144676897
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
3-(2-hydroxyphenyl)-N-(2-methoxyethoxy)propanamide
CID 79675926
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478
ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
(4-methoxy-2-methylbutyl) 3-phenylpropanoate
CID 91702047
3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
CID 175308769
3-(2-methoxyethoxy)propyl 3-(2-aminophenyl)propanoate
CID 107273933
ethyl 3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 78916962
2-amino-N-[2-(2-hydroxyphenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120986590

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid?
The IUPAC name of 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid (CID 144676906) is 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid.
What is the SMILES notation for 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid?
The canonical SMILES for 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid is CCC(OP(=O)(O)OCCC(=O)O)C(COC(=O)CCc1ccccc1O)OC.
What is the InChIKey of 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid?
The InChIKey is CPRNRTBSWVLWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O10P/c1-3-15(28-29(23,24)27-11-10-17(20)21)16(25-2)12-26-18(22)9-8-13-6-4-5-7-14(13)19/h4-7,15-16,19H,3,8-12H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid?
3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid has a molecular weight of 434.38 g/mol, XLogP of 2.27, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[1-[3-(2-hydroxyphenyl)propanoyloxy]-2-methoxypentan-3-yl]oxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 144676906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).