2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid

C25H36O10 — CID 153373232

IUPAC2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)O[C@H]1[C@H](OC(O)CCC)[C@H](Oc2ccccc2C(=O)O)O[C@@H](C)[C@H]1OC(=O)CCC
InChIInChI=1S/C25H36O10/c1-5-10-18(26)33-21-15(4)31-25(32-17-14-9-8-13-16(17)24(29)30)23(35-20(28)12-7-3)22(21)34-19(27)11-6-2/h8-9,13-15,20-23,25,28H,5-7,10-12H2,1-4H3,(H,29,30)/t15-,20?,21+,22+,23-,25-/m0/s1
InChIKeyICQIEKRXJFZJNX-POKIIZERSA-N
MW496.55 g/mol
LogP3.44
Rot. Bonds13

About 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid

2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid (PubChem CID 153373232) has the molecular formula C25H36O10 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
PubChem CID153373232
Molecular FormulaC25H36O10
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)O[C@H]1[C@H](OC(O)CCC)[C@H](Oc2ccccc2C(=O)O)O[C@@H](C)[C@H]1OC(=O)CCC
InChIInChI=1S/C25H36O10/c1-5-10-18(26)33-21-15(4)31-25(32-17-14-9-8-13-16(17)24(29)30)23(35-20(28)12-7-3)22(21)34-19(27)11-6-2/h8-9,13-15,20-23,25,28H,5-7,10-12H2,1-4H3,(H,29,30)/t15-,20?,21+,22+,23-,25-/m0/s1
InChIKeyICQIEKRXJFZJNX-POKIIZERSA-N
XLogP3.44
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 153373322
butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane
CID 153373297
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate
CID 146662785
[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate
CID 162770812
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 156573028
(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 172839368
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
2-(4-propylnonanoyloxy)benzoic acid
CID 142701895

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid (CID 153373232) is 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid is CCCC(=O)O[C@H]1[C@H](OC(O)CCC)[C@H](Oc2ccccc2C(=O)O)O[C@@H](C)[C@H]1OC(=O)CCC.
What is the InChIKey of 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid?
The InChIKey is ICQIEKRXJFZJNX-POKIIZERSA-N. The full InChI is InChI=1S/C25H36O10/c1-5-10-18(26)33-21-15(4)31-25(32-17-14-9-8-13-16(17)24(29)30)23(35-20(28)12-7-3)22(21)34-19(27)11-6-2/h8-9,13-15,20-23,25,28H,5-7,10-12H2,1-4H3,(H,29,30)/t15-,20?,21+,22+,23-,25-/m0/s1.
What are the key properties of 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid?
2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid has a molecular weight of 496.55 g/mol, XLogP of 3.44, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 153373232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).