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

C13H22O3 — CID 91109873

IUPACprop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate
SMILESC=CCOC(=O)C1O[C@H](C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-7-15-13(14)12-10(4)8(2)9(3)11(5)16-12/h6,8-12H,1,7H2,2-5H3/t8-,9?,10+,11-,12?/m1/s1
InChIKeySTNKLYFGNHQRNY-VCODAQAJSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds3

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

prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate (PubChem CID 91109873) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate
PubChem CID91109873
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameprop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate
SMILESC=CCOC(=O)C1O[C@H](C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H22O3/c1-6-7-15-13(14)12-10(4)8(2)9(3)11(5)16-12/h6,8-12H,1,7H2,2-5H3/t8-,9?,10+,11-,12?/m1/s1
InChIKeySTNKLYFGNHQRNY-VCODAQAJSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate?
The IUPAC name of prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate (CID 91109873) is prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate is C=CCOC(=O)C1O[C@H](C)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate?
The InChIKey is STNKLYFGNHQRNY-VCODAQAJSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-15-13(14)12-10(4)8(2)9(3)11(5)16-12/h6,8-12H,1,7H2,2-5H3/t8-,9?,10+,11-,12?/m1/s1.
What are the key properties of prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate?
prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,4R,6R)-3,4,5,6-tetramethyloxane-2-carboxylate is sourced from PubChem (CID 91109873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).