[(3S)-3,5,5-trimethyloxolan-2-yl] acetate

C9H16O3 — CID 100974772

IUPAC[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
SMILESCC(=O)OC1OC(C)(C)C[C@@H]1C
InChIInChI=1S/C9H16O3/c1-6-5-9(3,4)12-8(6)11-7(2)10/h6,8H,5H2,1-4H3/t6-,8?/m0/s1
InChIKeyGJLKELDUCWOVOZ-UUEFVBAFSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds1

About [(3S)-3,5,5-trimethyloxolan-2-yl] acetate

[(3S)-3,5,5-trimethyloxolan-2-yl] acetate (PubChem CID 100974772) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(3S)-3,5,5-trimethyloxolan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
PubChem CID100974772
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
SMILESCC(=O)OC1OC(C)(C)C[C@@H]1C
InChIInChI=1S/C9H16O3/c1-6-5-9(3,4)12-8(6)11-7(2)10/h6,8H,5H2,1-4H3/t6-,8?/m0/s1
InChIKeyGJLKELDUCWOVOZ-UUEFVBAFSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S,4S,5S)-5,6-diacetyloxy-3-hydroxy-2-(hydroxymethyl)-2-methyloxan-4-yl] acetate
CID 90443543
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-2-methyloxan-2-yl]methyl acetate
CID 90402087
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(2R,3R,4S)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate
CID 170387565
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
methyl 2-methoxy-5,5-dimethyloxolane-3-carboxylate
CID 165353445
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,5,5-trimethyloxolan-2-yl] acetate?
The IUPAC name of [(3S)-3,5,5-trimethyloxolan-2-yl] acetate (CID 100974772) is [(3S)-3,5,5-trimethyloxolan-2-yl] acetate.
What is the SMILES notation for [(3S)-3,5,5-trimethyloxolan-2-yl] acetate?
The canonical SMILES for [(3S)-3,5,5-trimethyloxolan-2-yl] acetate is CC(=O)OC1OC(C)(C)C[C@@H]1C.
What is the InChIKey of [(3S)-3,5,5-trimethyloxolan-2-yl] acetate?
The InChIKey is GJLKELDUCWOVOZ-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-5-9(3,4)12-8(6)11-7(2)10/h6,8H,5H2,1-4H3/t6-,8?/m0/s1.
What are the key properties of [(3S)-3,5,5-trimethyloxolan-2-yl] acetate?
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,5,5-trimethyloxolan-2-yl] acetate is sourced from PubChem (CID 100974772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).