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

C13H20O5 — CID 56964933

IUPAC[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O5/c1-5-6-9-11-12(18-13(3,4)17-11)10(16-9)7-15-8(2)14/h5,9-12H,1,6-7H2,2-4H3/t9-,10+,11-,12+/m0/s1
InChIKeyLBZKDDYFMDRQQQ-WHOHXGKFSA-N
MW256.30 g/mol
LogP1.41
Rot. Bonds4

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

[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate (PubChem CID 56964933) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
PubChem CID56964933
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
SMILESC=CC[C@@H]1O[C@H](COC(C)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O5/c1-5-6-9-11-12(18-13(3,4)17-11)10(16-9)7-15-8(2)14/h5,9-12H,1,6-7H2,2-4H3/t9-,10+,11-,12+/m0/s1
InChIKeyLBZKDDYFMDRQQQ-WHOHXGKFSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate (CID 56964933) is [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate is C=CC[C@@H]1O[C@H](COC(C)=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
The InChIKey is LBZKDDYFMDRQQQ-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-6-9-11-12(18-13(3,4)17-11)10(16-9)7-15-8(2)14/h5,9-12H,1,6-7H2,2-4H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate?
[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate has a molecular weight of 256.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate is sourced from PubChem (CID 56964933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).