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

C10H16O3 — CID 22848917

IUPAC[(2S,3R,5S)-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+/m0/s1
InChIKeyCVBJNECSFCPCPE-UJNFCWOMSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds2

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

[(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate (PubChem CID 22848917) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate
PubChem CID22848917
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(2S,3R,5S)-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+/m0/s1
InChIKeyCVBJNECSFCPCPE-UJNFCWOMSA-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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Related Compounds

2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, 3-acetate
CID 92524
2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, 3-acetate, (3R,6R)-rel-
CID 21116838
2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, 3-acetate, (3R,6S)-rel-
CID 21116837
Linalool oxide acetate (pyranoid)
CID 6427501
cis-Linalool oxide acetate (pyranoid)
CID 21116836
(5R,6R)-6-ethenyl-5-propan-2-yl-1,4-dioxan-2-one
CID 101952786
[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate
CID 135049270
[(2S,3S,4R,5S)-4,5-diacetyloxy-2-ethenyl-6-methylideneoxan-3-yl] acetate
CID 16091314
Kyaqalgogipyeg-bdaknglrsa-
CID 44631405
[(2S,3R,5R)-2-ethenyl-5-methyloxan-3-yl] acetate
CID 22848914
[(5S)-4,5-diacetyloxycyclohex-2-en-1-yl]methyl acetate
CID 58388650
[(3S)-2,4-dimethyloxan-3-yl] prop-2-enoate
CID 89038694

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate (CID 22848917) is [(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-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,5S)-2-ethenyl-5-methyloxan-3-yl] acetate?
The InChIKey is CVBJNECSFCPCPE-UJNFCWOMSA-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+/m0/s1.
What are the key properties of [(2S,3R,5S)-2-ethenyl-5-methyloxan-3-yl] acetate?
[(2S,3R,5S)-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,5S)-2-ethenyl-5-methyloxan-3-yl] acetate is sourced from PubChem (CID 22848917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).