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

C22H36O9 — CID 156573028

IUPAC2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](C)O[C@@H](C(CC)C(=O)O)[C@H]1OC(=O)CCC
InChIInChI=1S/C22H36O9/c1-6-10-15(23)29-18-13(5)28-19(14(9-4)22(26)27)21(31-17(25)12-8-3)20(18)30-16(24)11-7-2/h13-14,18-21H,6-12H2,1-5H3,(H,26,27)/t13-,14?,18-,19-,20+,21+/m0/s1
InChIKeyWOYASAYXRVNGOY-JNEVUYLCSA-N
MW444.52 g/mol
LogP3.02
Rot. Bonds12

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

2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid (PubChem CID 156573028) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
PubChem CID156573028
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](C)O[C@@H](C(CC)C(=O)O)[C@H]1OC(=O)CCC
InChIInChI=1S/C22H36O9/c1-6-10-15(23)29-18-13(5)28-19(14(9-4)22(26)27)21(31-17(25)12-8-3)20(18)30-16(24)11-7-2/h13-14,18-21H,6-12H2,1-5H3,(H,26,27)/t13-,14?,18-,19-,20+,21+/m0/s1
InChIKeyWOYASAYXRVNGOY-JNEVUYLCSA-N
XLogP3.02
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid with MolForge

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Related Compounds

(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 172839368
2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid
CID 154944627
[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]oxybenzoic acid
CID 146662904
2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid
CID 165463086
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 153373232
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
CID 146629272
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
The IUPAC name of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid (CID 156573028) is 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid is CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](C)O[C@@H](C(CC)C(=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]butanoic acid?
The InChIKey is WOYASAYXRVNGOY-JNEVUYLCSA-N. The full InChI is InChI=1S/C22H36O9/c1-6-10-15(23)29-18-13(5)28-19(14(9-4)22(26)27)21(31-17(25)12-8-3)20(18)30-16(24)11-7-2/h13-14,18-21H,6-12H2,1-5H3,(H,26,27)/t13-,14?,18-,19-,20+,21+/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid?
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid has a molecular weight of 444.52 g/mol, XLogP of 3.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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]butanoic acid is sourced from PubChem (CID 156573028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).