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

C13H24O9 — CID 5319679

IUPACmethyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILESCOC(=O)CC(CC(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6?,7?,8-,10-,11+,12-,13-/m1/s1
InChIKeyVYMPNVIBXBAUDP-QEZIXSMGSA-N
MW324.33 g/mol
LogP-2.49
Rot. Bonds7

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

methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate (PubChem CID 5319679) has the molecular formula C13H24O9 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
PubChem CID5319679
Molecular FormulaC13H24O9
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Namemethyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
SMILESCOC(=O)CC(CC(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6?,7?,8-,10-,11+,12-,13-/m1/s1
InChIKeyVYMPNVIBXBAUDP-QEZIXSMGSA-N
XLogP-2.49
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Lactobionic Acid
CID 7314
Kojibiose
CID 164939
Ethyl beta-D-glucuronide
CID 18392195
Lactose, anhydrous
CID 3037558
Palatinose
CID 83686
4-O-methyl-alpha-D-glucuronic acid
CID 445994
Daumone
CID 11471380
Methyl 9-(alpha-D-mannopyranosyloxy)nonanoate
CID 11824292
Kinsenoside
CID 10422896
Kaltostat
CID 6850754
GlyTouCan:G57906LT
CID 181526
Calcium Glubionate
CID 6093269

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate (CID 5319679) is methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate is COC(=O)CC(CC(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
The InChIKey is VYMPNVIBXBAUDP-QEZIXSMGSA-N. The full InChI is InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6?,7?,8-,10-,11+,12-,13-/m1/s1.
What are the key properties of methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate?
methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate has a molecular weight of 324.33 g/mol, XLogP of -2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate is sourced from PubChem (CID 5319679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).