[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

C11H18O9 — CID 56936273

IUPAC[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O)[C@@H](O)CO
InChIInChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5-,6?,7+,8?,9?,11-/m0/s1
InChIKeyKVRQQFBSAHPTAB-CQUMXOOTSA-N
MW294.26 g/mol
LogP-3.76
Rot. Bonds5

About [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate

[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 56936273) has the molecular formula C11H18O9 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID56936273
Molecular FormulaC11H18O9
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O)[C@@H](O)CO
InChIInChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5-,6?,7+,8?,9?,11-/m0/s1
InChIKeyKVRQQFBSAHPTAB-CQUMXOOTSA-N
XLogP-3.76
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-3.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 45104145
[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 56940682
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-hydroxypropanoate
CID 21307880
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174775232
(2S,4R,5R)-1,2,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
CID 56615082
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate (CID 56936273) is [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate is C=C(C(=O)O[C@@H]1OC(CO)[C@@H](O)C(O)C1O)[C@@H](O)CO.
What is the InChIKey of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is KVRQQFBSAHPTAB-CQUMXOOTSA-N. The full InChI is InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5-,6?,7+,8?,9?,11-/m0/s1.
What are the key properties of [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate?
[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate has a molecular weight of 294.26 g/mol, XLogP of -3.76, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 56936273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).