prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate

C10H16O6 — CID 130253162

IUPACprop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1OC(C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O6/c1-3-4-15-10(14)9-8(13)7(12)6(11)5(2)16-9/h3,5-9,11-13H,1,4H2,2H3/t5?,6-,7+,8-,9-/m0/s1
InChIKeyNSJSHIWJXXCUOI-OTJDUATISA-N
MW232.23 g/mol
LogP-1.41
Rot. Bonds3

About prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate

prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate (PubChem CID 130253162) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
PubChem CID130253162
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameprop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1OC(C)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O6/c1-3-4-15-10(14)9-8(13)7(12)6(11)5(2)16-9/h3,5-9,11-13H,1,4H2,2H3/t5?,6-,7+,8-,9-/m0/s1
InChIKeyNSJSHIWJXXCUOI-OTJDUATISA-N
XLogP-1.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate (CID 130253162) is prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate is C=CCOC(=O)[C@H]1OC(C)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
The InChIKey is NSJSHIWJXXCUOI-OTJDUATISA-N. The full InChI is InChI=1S/C10H16O6/c1-3-4-15-10(14)9-8(13)7(12)6(11)5(2)16-9/h3,5-9,11-13H,1,4H2,2H3/t5?,6-,7+,8-,9-/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate?
prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate has a molecular weight of 232.23 g/mol, XLogP of -1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4R,5R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate is sourced from PubChem (CID 130253162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).