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

C25H34O10 — CID 146662904

IUPAC2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](C)O[C@@H](Oc2ccccc2C(=O)O)[C@@H]1OC(=O)CCC
InChIInChI=1S/C25H34O10/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/h8-9,13-15,21-23,25H,5-7,10-12H2,1-4H3,(H,29,30)/t15-,21-,22+,23+,25-/m0/s1
InChIKeyFHKJNPCZXXTRMK-CJXLEIRFSA-N
MW494.54 g/mol
LogP3.64
Rot. Bonds12

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

2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid (PubChem CID 146662904) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
PubChem CID146662904
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](C)O[C@@H](Oc2ccccc2C(=O)O)[C@@H]1OC(=O)CCC
InChIInChI=1S/C25H34O10/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/h8-9,13-15,21-23,25H,5-7,10-12H2,1-4H3,(H,29,30)/t15-,21-,22+,23+,25-/m0/s1
InChIKeyFHKJNPCZXXTRMK-CJXLEIRFSA-N
XLogP3.64
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.64
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-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 153373232
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
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
CID 137357254
(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
(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 172839368

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid (CID 146662904) is 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid is CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](C)O[C@@H](Oc2ccccc2C(=O)O)[C@@H]1OC(=O)CCC.
What is the InChIKey of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid?
The InChIKey is FHKJNPCZXXTRMK-CJXLEIRFSA-N. The full InChI is InChI=1S/C25H34O10/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/h8-9,13-15,21-23,25H,5-7,10-12H2,1-4H3,(H,29,30)/t15-,21-,22+,23+,25-/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid?
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid has a molecular weight of 494.54 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 146662904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).