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

C18H30O8 — CID 154944627

IUPAC2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid
SMILESCCCC(=O)O[C@@H]1[C@H](C(CC)C(=O)O)[C@H](C)OC(O)[C@H]1OC(=O)CCC
InChIInChI=1S/C18H30O8/c1-5-8-12(19)25-15-14(11(7-3)17(21)22)10(4)24-18(23)16(15)26-13(20)9-6-2/h10-11,14-16,18,23H,5-9H2,1-4H3,(H,21,22)/t10-,11?,14-,15+,16-,18?/m0/s1
InChIKeyAFHCFJBXGCRSFZ-KCCBVPHHSA-N
MW374.43 g/mol
LogP1.87
Rot. Bonds9

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

2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid (PubChem CID 154944627) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid
PubChem CID154944627
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid
SMILESCCCC(=O)O[C@@H]1[C@H](C(CC)C(=O)O)[C@H](C)OC(O)[C@H]1OC(=O)CCC
InChIInChI=1S/C18H30O8/c1-5-8-12(19)25-15-14(11(7-3)17(21)22)10(4)24-18(23)16(15)26-13(20)9-6-2/h10-11,14-16,18,23H,5-9H2,1-4H3,(H,21,22)/t10-,11?,14-,15+,16-,18?/m0/s1
InChIKeyAFHCFJBXGCRSFZ-KCCBVPHHSA-N
XLogP1.87
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid
CID 165463086
[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-methoxycyclohexyl] butanoate
CID 10587673
[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
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
CID 11755710
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid?
The IUPAC name of 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid (CID 154944627) is 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid is CCCC(=O)O[C@@H]1[C@H](C(CC)C(=O)O)[C@H](C)OC(O)[C@H]1OC(=O)CCC.
What is the InChIKey of 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid?
The InChIKey is AFHCFJBXGCRSFZ-KCCBVPHHSA-N. The full InChI is InChI=1S/C18H30O8/c1-5-8-12(19)25-15-14(11(7-3)17(21)22)10(4)24-18(23)16(15)26-13(20)9-6-2/h10-11,14-16,18,23H,5-9H2,1-4H3,(H,21,22)/t10-,11?,14-,15+,16-,18?/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid?
2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid has a molecular weight of 374.43 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-4,5-di(butanoyloxy)-6-hydroxy-2-methyloxan-3-yl]butanoic acid is sourced from PubChem (CID 154944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).