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

C13H24O8 — CID 162954138

IUPACmethyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
SMILESCOC(=O)CC(CC(C)O)C1OC(CO)C(O)C(O)C1O
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
InChIKeyHIXHJQYDTOCADR-UHFFFAOYSA-N
MW308.33 g/mol
LogP-2.22
Rot. Bonds6

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

methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate (PubChem CID 162954138) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
PubChem CID162954138
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Namemethyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
SMILESCOC(=O)CC(CC(C)O)C1OC(CO)C(O)C(O)C1O
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
InChIKeyHIXHJQYDTOCADR-UHFFFAOYSA-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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Related Compounds

methyl 4-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 166063465
methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 101046546
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
2-hydroxy-N-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 122677392
2-hydroxy-N-methyl-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517624
3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
CID 174516009
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
The IUPAC name of methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate (CID 162954138) is methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate.
What is the SMILES notation for methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
The canonical SMILES for methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate is COC(=O)CC(CC(C)O)C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
The InChIKey is HIXHJQYDTOCADR-UHFFFAOYSA-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.
What are the key properties of methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate?
methyl 5-hydroxy-3-[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 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate is sourced from PubChem (CID 162954138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).