ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate

C13H22O3 — CID 23239462

IUPACethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@@]1(CC(=O)OCC)OCCC[C@@H]1C
InChIInChI=1S/C13H22O3/c1-4-8-13(10-12(14)15-5-2)11(3)7-6-9-16-13/h4,11H,1,5-10H2,2-3H3/t11-,13-/m0/s1
InChIKeyLFHRECFIIMFGRB-AAEUAGOBSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate

ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate (PubChem CID 23239462) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate
PubChem CID23239462
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@@]1(CC(=O)OCC)OCCC[C@@H]1C
InChIInChI=1S/C13H22O3/c1-4-8-13(10-12(14)15-5-2)11(3)7-6-9-16-13/h4,11H,1,5-10H2,2-3H3/t11-,13-/m0/s1
InChIKeyLFHRECFIIMFGRB-AAEUAGOBSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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

Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
(4S,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503716
(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503717
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
CID 101459009
ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate
CID 134966430
(4S,5S,6S)-6-ethyl-5-methyl-4-prop-2-enyl-4-trimethylsilyloxyoxan-2-one
CID 134966756
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549
Methyl 11-epi-6,10-epoxybisabol-3-en-12-oate
CID 91751047
Methyl 7,11-di-epi-6,10-epoxybisabol-3-en-12-oate
CID 91751049
Ethyl 2-(2-prop-2-enyloxepan-2-yl)acetate
CID 14174538
ethyl 2-[(4S)-4-ethenyl-2-methyl-5-propan-2-yloxolan-2-yl]acetate
CID 102415962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate (CID 23239462) is ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate is C=CC[C@@]1(CC(=O)OCC)OCCC[C@@H]1C.
What is the InChIKey of ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate?
The InChIKey is LFHRECFIIMFGRB-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-8-13(10-12(14)15-5-2)11(3)7-6-9-16-13/h4,11H,1,5-10H2,2-3H3/t11-,13-/m0/s1.
What are the key properties of ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate?
ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S)-3-methyl-2-prop-2-enyloxan-2-yl]acetate is sourced from PubChem (CID 23239462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).