2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid

C25H34O10 — CID 153373322

IUPAC2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)OCC1CO[C@H](Oc2ccccc2C(=O)O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C25H34O10/c1-4-9-19(26)31-14-16-15-32-25(33-18-13-8-7-12-17(18)24(29)30)23(35-21(28)11-6-3)22(16)34-20(27)10-5-2/h7-8,12-13,16,22-23,25H,4-6,9-11,14-15H2,1-3H3,(H,29,30)/t16?,22-,23+,25+/m0/s1
InChIKeyKAFAZHMTKKCYCC-PSVDKSKBSA-N
MW494.54 g/mol
LogP3.50
Rot. Bonds13

About 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid

2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 153373322) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID153373322
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)OCC1CO[C@H](Oc2ccccc2C(=O)O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C25H34O10/c1-4-9-19(26)31-14-16-15-32-25(33-18-13-8-7-12-17(18)24(29)30)23(35-21(28)11-6-3)22(16)34-20(27)10-5-2/h7-8,12-13,16,22-23,25H,4-6,9-11,14-15H2,1-3H3,(H,29,30)/t16?,22-,23+,25+/m0/s1
InChIKeyKAFAZHMTKKCYCC-PSVDKSKBSA-N
XLogP3.50
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane
CID 153373297
2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 153373232
5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
CID 137357254
ethyl butanoate;phthalic acid
CID 175043682
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid
CID 153373280
(3-ethyloxetan-2-yl)methyl butanoate
CID 141089852
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid (CID 153373322) is 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid is CCCC(=O)OCC1CO[C@H](Oc2ccccc2C(=O)O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is KAFAZHMTKKCYCC-PSVDKSKBSA-N. The full InChI is InChI=1S/C25H34O10/c1-4-9-19(26)31-14-16-15-32-25(33-18-13-8-7-12-17(18)24(29)30)23(35-21(28)11-6-3)22(16)34-20(27)10-5-2/h7-8,12-13,16,22-23,25H,4-6,9-11,14-15H2,1-3H3,(H,29,30)/t16?,22-,23+,25+/m0/s1.
What are the key properties of 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid?
2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 494.54 g/mol, XLogP of 3.50, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 153373322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).