[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate

C17H30O10 — CID 66677960

IUPAC[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCC
InChIInChI=1S/C17H30O10/c1-3-5-12(19)24-8-10(26-13(20)6-4-2)9-25-17-16(23)15(22)14(21)11(7-18)27-17/h10-11,14-18,21-23H,3-9H2,1-2H3/t10-,11-,14+,15+,16-,17-/m1/s1
InChIKeyPWERAXPXQPRICV-IPMVXICZSA-N
MW394.42 g/mol
LogP-1.14
Rot. Bonds11

About [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate

[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate (PubChem CID 66677960) has the molecular formula C17H30O10 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate
PubChem CID66677960
Molecular FormulaC17H30O10
Molecular Weight394.42 g/mol
Exact Mass394.18
IUPAC Name[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCC
InChIInChI=1S/C17H30O10/c1-3-5-12(19)24-8-10(26-13(20)6-4-2)9-25-17-16(23)15(22)14(21)11(7-18)27-17/h10-11,14-18,21-23H,3-9H2,1-2H3/t10-,11-,14+,15+,16-,17-/m1/s1
InChIKeyPWERAXPXQPRICV-IPMVXICZSA-N
XLogP-1.14
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate
CID 138242580
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138205310
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 138285358
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
CID 138234236
[(2R)-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 134762434
[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134758610
[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate
CID 138176363
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate?
The IUPAC name of [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate (CID 66677960) is [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate.
What is the SMILES notation for [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate?
The canonical SMILES for [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate is CCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCC.
What is the InChIKey of [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate?
The InChIKey is PWERAXPXQPRICV-IPMVXICZSA-N. The full InChI is InChI=1S/C17H30O10/c1-3-5-12(19)24-8-10(26-13(20)6-4-2)9-25-17-16(23)15(22)14(21)11(7-18)27-17/h10-11,14-18,21-23H,3-9H2,1-2H3/t10-,11-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate?
[(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate has a molecular weight of 394.42 g/mol, XLogP of -1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] butanoate is sourced from PubChem (CID 66677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).