[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate

C9H12O8 — CID 170552365

IUPAC[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate
SMILESC#CC(=O)OC1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O8/c1-2-4(11)16-8-6(13)5(12)7(14)9(15,3-10)17-8/h1,5-8,10,12-15H,3H2/t5-,6+,7+,8?,9+/m1/s1
InChIKeyLPBKEFRVSYVRAQ-MYQIAPESSA-N
MW248.19 g/mol
LogP-3.72
Rot. Bonds2

About [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate

[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate (PubChem CID 170552365) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate
PubChem CID170552365
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate
SMILESC#CC(=O)OC1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H12O8/c1-2-4(11)16-8-6(13)5(12)7(14)9(15,3-10)17-8/h1,5-8,10,12-15H,3H2/t5-,6+,7+,8?,9+/m1/s1
InChIKeyLPBKEFRVSYVRAQ-MYQIAPESSA-N
XLogP-3.72
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-3.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
CID 169102235
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(methoxymethyl)oxolane-2,3,4-triol
CID 131086029
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol
CID 142629034
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(2S,3S,4S,5S)-5-(chloromethyl)-2-(hydroxymethyl)oxolane-2,3,4-triol
CID 131187722
[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 24802142
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-2-prop-2-ynyloxane-2,3,4,5-tetrol
CID 141415299
O-methylhydroxylamine;[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67127490

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate?
The IUPAC name of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate (CID 170552365) is [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate.
What is the SMILES notation for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate?
The canonical SMILES for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate is C#CC(=O)OC1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate?
The InChIKey is LPBKEFRVSYVRAQ-MYQIAPESSA-N. The full InChI is InChI=1S/C9H12O8/c1-2-4(11)16-8-6(13)5(12)7(14)9(15,3-10)17-8/h1,5-8,10,12-15H,3H2/t5-,6+,7+,8?,9+/m1/s1.
What are the key properties of [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate?
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate has a molecular weight of 248.19 g/mol, XLogP of -3.72, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] prop-2-ynoate is sourced from PubChem (CID 170552365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).