[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate

C11H18O9 — CID 163029223

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)CO
InChIInChI=1S/C11H18O9/c1-5(6(14)2-12)11(19)20-4-8(16)10(18)9(17)7(15)3-13/h3,6-10,12,14-18H,1-2,4H2/t6-,7+,8-,9-,10-/m1/s1
InChIKeyMDHZAFUATLVBMS-JDDHQFAOSA-N
MW294.26 g/mol
LogP-3.92
Rot. Bonds9

About [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate (PubChem CID 163029223) has the molecular formula C11H18O9 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID163029223
Molecular FormulaC11H18O9
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)CO
InChIInChI=1S/C11H18O9/c1-5(6(14)2-12)11(19)20-4-8(16)10(18)9(17)7(15)3-13/h3,6-10,12,14-18H,1-2,4H2/t6-,7+,8-,9-,10-/m1/s1
InChIKeyMDHZAFUATLVBMS-JDDHQFAOSA-N
XLogP-3.92
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-3.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
CID 87133992
formaldehyde;2,3,4,5,6-pentahydroxyhexanal;urea
CID 175597940
2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 158552772
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2-methylprop-2-enamide;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87645451
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-enamide
CID 87644411

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate (CID 163029223) is [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate is C=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate?
The InChIKey is MDHZAFUATLVBMS-JDDHQFAOSA-N. The full InChI is InChI=1S/C11H18O9/c1-5(6(14)2-12)11(19)20-4-8(16)10(18)9(17)7(15)3-13/h3,6-10,12,14-18H,1-2,4H2/t6-,7+,8-,9-,10-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate?
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate has a molecular weight of 294.26 g/mol, XLogP of -3.92, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate is sourced from PubChem (CID 163029223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).