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

C14H22O5 — CID 102157151

IUPAC[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1OC(OC(C)=O)C[C@@H](OC(C)=O)C1(C)C
InChIInChI=1S/C14H22O5/c1-6-7-11-14(4,5)12(17-9(2)15)8-13(19-11)18-10(3)16/h6,11-13H,1,7-8H2,2-5H3/t11-,12-,13?/m1/s1
InChIKeyVITFOPABMJLODM-ZNRZSNADSA-N
MW270.32 g/mol
LogP2.20
Rot. Bonds4

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

[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate (PubChem CID 102157151) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate
PubChem CID102157151
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate
SMILESC=CC[C@H]1OC(OC(C)=O)C[C@@H](OC(C)=O)C1(C)C
InChIInChI=1S/C14H22O5/c1-6-7-11-14(4,5)12(17-9(2)15)8-13(19-11)18-10(3)16/h6,11-13H,1,7-8H2,2-5H3/t11-,12-,13?/m1/s1
InChIKeyVITFOPABMJLODM-ZNRZSNADSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
(2R)-1-[(2R,4S,6S)-4-(methoxymethoxy)-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-ol
CID 54753822
[(2R,4R,6S)-2-ethynyl-6-formyl-3,3-dimethyloxan-4-yl] acetate
CID 101432141
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate
CID 170134968

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate?
The IUPAC name of [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate (CID 102157151) is [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate?
The canonical SMILES for [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate is C=CC[C@H]1OC(OC(C)=O)C[C@@H](OC(C)=O)C1(C)C.
What is the InChIKey of [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate?
The InChIKey is VITFOPABMJLODM-ZNRZSNADSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-7-11-14(4,5)12(17-9(2)15)8-13(19-11)18-10(3)16/h6,11-13H,1,7-8H2,2-5H3/t11-,12-,13?/m1/s1.
What are the key properties of [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate?
[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate has a molecular weight of 270.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate is sourced from PubChem (CID 102157151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).