[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate

C11H18O9 — CID 56940682

IUPAC[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC1O[C@@H](O)C(O)C(O)[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6?,7+,8?,9?,11+/m0/s1
InChIKeyFMHJNIRDGYFPEC-WYFQEVEQSA-N
MW294.26 g/mol
LogP-3.76
Rot. Bonds5

About [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate

[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 56940682) has the molecular formula C11H18O9 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID56940682
Molecular FormulaC11H18O9
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC1O[C@@H](O)C(O)C(O)[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6?,7+,8?,9?,11+/m0/s1
InChIKeyFMHJNIRDGYFPEC-WYFQEVEQSA-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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 45104145
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 56936273
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,3-dihydroxypropanoate
CID 67243527
methane;(3,4,5,6-tetrahydroxyoxan-2-yl)methyl prop-2-enoate
CID 161366700
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
CID 10805778
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-aminoprop-2-enoate
CID 134458528
(2S,3S,4S,5S,6R)-6-(aminooxymethyl)oxane-2,3,4,5-tetrol
CID 156617029
formaldehyde;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 20591630
3-[[2-carboxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]ethyl]disulfanyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxycarbonylamino]propanoic acid
CID 53380619

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate (CID 56940682) is [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate is C=C(C(=O)OCC1O[C@@H](O)C(O)C(O)[C@@H]1O)[C@@H](O)CO.
What is the InChIKey of [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is FMHJNIRDGYFPEC-WYFQEVEQSA-N. The full InChI is InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6?,7+,8?,9?,11+/m0/s1.
What are the key properties of [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate?
[(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (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 [(3S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 56940682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).