[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

C10H16O5 — CID 90339201

IUPAC[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C10H16O5/c1-6(11)12-5-7-4-8-9(13-7)15-10(2,3)14-8/h7-9H,4-5H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyNEWCYSLSFZXJTG-CIUDSAMLSA-N
MW216.23 g/mol
LogP0.82
Rot. Bonds2

About [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate (PubChem CID 90339201) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
PubChem CID90339201
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C10H16O5/c1-6(11)12-5-7-4-8-9(13-7)15-10(2,3)14-8/h7-9H,4-5H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyNEWCYSLSFZXJTG-CIUDSAMLSA-N
XLogP0.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 25141891
[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 15736637
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653
[(2S)-4-hydroxyoxetan-2-yl]methyl acetate
CID 67977655
(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 130765029
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
CID 130313443
[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfanylethyl] acetate
CID 166173113
5,8-dioxaspiro[3.4]octan-7-ylmethyl acetate
CID 54401844
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The IUPAC name of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate (CID 90339201) is [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate.
What is the SMILES notation for [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The canonical SMILES for [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1.
What is the InChIKey of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The InChIKey is NEWCYSLSFZXJTG-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(11)12-5-7-4-8-9(13-7)15-10(2,3)14-8/h7-9H,4-5H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate has a molecular weight of 216.23 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate is sourced from PubChem (CID 90339201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).