[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate

C16H28O11 — CID 162879876

IUPAC[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3/t8-,10-,11+,12-,13-,14+,15-,16-/m1/s1
InChIKeyZIEQNJFDWXPCBV-VEVZXMKKSA-N
MW396.39 g/mol
LogP-3.16
Rot. Bonds7

About [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate

[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate (PubChem CID 162879876) has the molecular formula C16H28O11 and a molecular weight of 396.39 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate
PubChem CID162879876
Molecular FormulaC16H28O11
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3/t8-,10-,11+,12-,13-,14+,15-,16-/m1/s1
InChIKeyZIEQNJFDWXPCBV-VEVZXMKKSA-N
XLogP-3.16
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500396.39
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate (CID 162879876) is [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate?
The InChIKey is ZIEQNJFDWXPCBV-VEVZXMKKSA-N. The full InChI is InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3/t8-,10-,11+,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate?
[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate has a molecular weight of 396.39 g/mol, XLogP of -3.16, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 162879876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).