[(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate

C12H20O3 — CID 10921810

IUPAC[(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1C[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C12H20O3/c1-5-6-11-7-12(15-10(4)13)8(2)9(3)14-11/h5,8-9,11-12H,1,6-7H2,2-4H3/t8-,9+,11-,12+/m0/s1
InChIKeyATKCZEZELLMMER-BSJXLVFVSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds3

About [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate

[(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate (PubChem CID 10921810) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate
PubChem CID10921810
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1C[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C12H20O3/c1-5-6-11-7-12(15-10(4)13)8(2)9(3)14-11/h5,8-9,11-12H,1,6-7H2,2-4H3/t8-,9+,11-,12+/m0/s1
InChIKeyATKCZEZELLMMER-BSJXLVFVSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate with MolForge

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Related Compounds

Rescalure
CID 10934002
(3S,6R)-6-Isopropenyl-3-methyl-9-decen-1-yl acetate
CID 13229578
2-Ethenylheptyl acetate
CID 12794026
3-Methyl-6-(prop-1-EN-2-YL)dec-9-EN-1-YL acetate
CID 13229577
7-Vinyldecyl acetate
CID 11096314
1-Cyclohexylprop-2-enyl acetate
CID 13444356
2-Cyclohexylbut-3-enyl acetate
CID 12794027
10-Vinyltetradecyl acetate
CID 18790892
6-Butyloct-7-en-1-yl acetate
CID 18790895
4-Vinylcyclohexyl acetate
CID 216426
(3S,6S)-3-Methyl-6-isopropenyl-9-decen-1-yl acetate
CID 76968782
(3R,6S)-3-Methyl-6-(prop-1-en-2-yl)dec-9-en-1-yl acetate
CID 138394151

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate (CID 10921810) is [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate is C=CC[C@H]1C[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)O1.
What is the InChIKey of [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate?
The InChIKey is ATKCZEZELLMMER-BSJXLVFVSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-11-7-12(15-10(4)13)8(2)9(3)14-11/h5,8-9,11-12H,1,6-7H2,2-4H3/t8-,9+,11-,12+/m0/s1.
What are the key properties of [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate?
[(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-2,3-dimethyl-6-prop-2-enyloxan-4-yl] acetate is sourced from PubChem (CID 10921810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).