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

C11H20O8 — CID 101046546

IUPACmethyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
SMILESCOC(=O)C[C@@H](CO)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O8/c1-18-7(14)2-5(3-12)11-10(17)9(16)8(15)6(4-13)19-11/h5-6,8-13,15-17H,2-4H2,1H3/t5-,6+,8+,9-,10+,11-/m0/s1
InChIKeyOSENGIQNOQNLRX-ILPXZUKPSA-N
MW280.27 g/mol
LogP-3.00
Rot. Bonds5

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

methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate (PubChem CID 101046546) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
PubChem CID101046546
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Namemethyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
SMILESCOC(=O)C[C@@H](CO)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O8/c1-18-7(14)2-5(3-12)11-10(17)9(16)8(15)6(4-13)19-11/h5-6,8-13,15-17H,2-4H2,1H3/t5-,6+,8+,9-,10+,11-/m0/s1
InChIKeyOSENGIQNOQNLRX-ILPXZUKPSA-N
XLogP-3.00
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 5-3.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 166063465
methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954138
(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-N-methyl-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517624
2-hydroxy-N-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 122677392
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
(3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58060781
3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
The IUPAC name of methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate (CID 101046546) is methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate is COC(=O)C[C@@H](CO)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
The InChIKey is OSENGIQNOQNLRX-ILPXZUKPSA-N. The full InChI is InChI=1S/C11H20O8/c1-18-7(14)2-5(3-12)11-10(17)9(16)8(15)6(4-13)19-11/h5-6,8-13,15-17H,2-4H2,1H3/t5-,6+,8+,9-,10+,11-/m0/s1.
What are the key properties of methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate?
methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate has a molecular weight of 280.27 g/mol, XLogP of -3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 101046546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).