[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate

C10H16O3 — CID 22848914

IUPAC[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate
SMILESC=C[C@@H]1OC[C@H](C)C[C@H]1OC(C)=O
InChIInChI=1S/C10H16O3/c1-4-9-10(13-8(3)11)5-7(2)6-12-9/h4,7,9-10H,1,5-6H2,2-3H3/t7-,9+,10-/m1/s1
InChIKeyCVBJNECSFCPCPE-FKTZTGRPSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds2

About [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate

[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate (PubChem CID 22848914) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate
PubChem CID22848914
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate
SMILESC=C[C@@H]1OC[C@H](C)C[C@H]1OC(C)=O
InChIInChI=1S/C10H16O3/c1-4-9-10(13-8(3)11)5-7(2)6-12-9/h4,7,9-10H,1,5-6H2,2-3H3/t7-,9+,10-/m1/s1
InChIKeyCVBJNECSFCPCPE-FKTZTGRPSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
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 [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate (CID 22848914) is [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate is C=C[C@@H]1OC[C@H](C)C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate?
The InChIKey is CVBJNECSFCPCPE-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9-10(13-8(3)11)5-7(2)6-12-9/h4,7,9-10H,1,5-6H2,2-3H3/t7-,9+,10-/m1/s1.
What are the key properties of [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate?
[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate has a molecular weight of 184.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 22848914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).