[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate

C18H30O8 — CID 151310518

IUPAC[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(O)C[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C18H30O8/c1-4-7-14(19)23-11-13-18(26-16(21)9-6-3)12(10-17(22)25-13)24-15(20)8-5-2/h12-13,17-18,22H,4-11H2,1-3H3/t12-,13-,17?,18+/m1/s1
InChIKeyOEILTUCZIJSMKE-UOGRLHHISA-N
MW374.43 g/mol
LogP1.86
Rot. Bonds10

About [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate

[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate (PubChem CID 151310518) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
PubChem CID151310518
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1OC(O)C[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C18H30O8/c1-4-7-14(19)23-11-13-18(26-16(21)9-6-3)12(10-17(22)25-13)24-15(20)8-5-2/h12-13,17-18,22H,4-11H2,1-3H3/t12-,13-,17?,18+/m1/s1
InChIKeyOEILTUCZIJSMKE-UOGRLHHISA-N
XLogP1.86
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,6S)-3-butanoyloxy-4,6-dihydroxyoxan-2-yl]methyl butanoate
CID 86272045
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(2R,3R,5R)-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] dodecanoate
CID 165379543
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate
CID 67368162
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate (CID 151310518) is [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1OC(O)C[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate?
The InChIKey is OEILTUCZIJSMKE-UOGRLHHISA-N. The full InChI is InChI=1S/C18H30O8/c1-4-7-14(19)23-11-13-18(26-16(21)9-6-3)12(10-17(22)25-13)24-15(20)8-5-2/h12-13,17-18,22H,4-11H2,1-3H3/t12-,13-,17?,18+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate?
[(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate has a molecular weight of 374.43 g/mol, XLogP of 1.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-di(butanoyloxy)-6-hydroxyoxan-2-yl]methyl butanoate is sourced from PubChem (CID 151310518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).