methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate

C13H24O8 — CID 162954139

IUPACmethyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
SMILESCOC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O8/c1-6(15)3-7(4-9(16)20-2)13-12(19)11(18)10(17)8(5-14)21-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6-,7-,8+,10+,11-,12+,13-/m0/s1
InChIKeyHIXHJQYDTOCADR-MKUGJQNMSA-N
MW308.33 g/mol
LogP-2.22
Rot. Bonds6

About methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate

methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate (PubChem CID 162954139) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
PubChem CID162954139
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Namemethyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
SMILESCOC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O8/c1-6(15)3-7(4-9(16)20-2)13-12(19)11(18)10(17)8(5-14)21-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6-,7-,8+,10+,11-,12+,13-/m0/s1
InChIKeyHIXHJQYDTOCADR-MKUGJQNMSA-N
XLogP-2.22
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
The IUPAC name of methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate (CID 162954139) is methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate.
What is the SMILES notation for methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
The canonical SMILES for methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate is COC(=O)C[C@H](C[C@H](C)O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
The InChIKey is HIXHJQYDTOCADR-MKUGJQNMSA-N. The full InChI is InChI=1S/C13H24O8/c1-6(15)3-7(4-9(16)20-2)13-12(19)11(18)10(17)8(5-14)21-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6-,7-,8+,10+,11-,12+,13-/m0/s1.
What are the key properties of methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate has a molecular weight of 308.33 g/mol, XLogP of -2.22, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate is sourced from PubChem (CID 162954139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).