[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

C9H14O5 — CID 153312743

IUPAC[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C9H14O5/c1-5(10)12-8-7-6(4-11-8)13-9(2,3)14-7/h6-8H,4H2,1-3H3/t6-,7?,8-/m0/s1
InChIKeyGFCSYKYRSODEGC-PPSBICQBSA-N
MW202.21 g/mol
LogP0.43
Rot. Bonds1

About [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate

[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 153312743) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID153312743
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C9H14O5/c1-5(10)12-8-7-6(4-11-8)13-9(2,3)14-7/h6-8H,4H2,1-3H3/t6-,7?,8-/m0/s1
InChIKeyGFCSYKYRSODEGC-PPSBICQBSA-N
XLogP0.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate (CID 153312743) is [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)O[C@@H]1OC[C@@H]2OC(C)(C)OC12.
What is the InChIKey of [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is GFCSYKYRSODEGC-PPSBICQBSA-N. The full InChI is InChI=1S/C9H14O5/c1-5(10)12-8-7-6(4-11-8)13-9(2,3)14-7/h6-8H,4H2,1-3H3/t6-,7?,8-/m0/s1.
What are the key properties of [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate?
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 202.21 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 153312743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).