(3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one

C11H16O4 — CID 11241311

IUPAC(3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
SMILESC=C[C@]12OC(C)(C)O[C@H]1C(=O)O[C@@H]2CC
InChIInChI=1S/C11H16O4/c1-5-7-11(6-2)8(9(12)13-7)14-10(3,4)15-11/h6-8H,2,5H2,1,3-4H3/t7-,8+,11-/m1/s1
InChIKeyKGJKWSLUJDECNS-VHSKPIJISA-N
MW212.24 g/mol
LogP1.40
Rot. Bonds2

About (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one

(3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one (PubChem CID 11241311) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
PubChem CID11241311
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
SMILESC=C[C@]12OC(C)(C)O[C@H]1C(=O)O[C@@H]2CC
InChIInChI=1S/C11H16O4/c1-5-7-11(6-2)8(9(12)13-7)14-10(3,4)15-11/h6-8H,2,5H2,1,3-4H3/t7-,8+,11-/m1/s1
InChIKeyKGJKWSLUJDECNS-VHSKPIJISA-N
XLogP1.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
methyl (4S,5R)-4-allyl-5-((S)-sec-butyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11010584
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 3741489
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 10424636
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11148301
(3aR,4R,6aR)-3a-ethenyl-2,2,4-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one
CID 16038132
methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 100977633
methyl (3aR,4R,6S,6aS)-6-methoxy-2,2-dimethyl-4-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 100977634

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one (CID 11241311) is (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one is C=C[C@]12OC(C)(C)O[C@H]1C(=O)O[C@@H]2CC.
What is the InChIKey of (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
The InChIKey is KGJKWSLUJDECNS-VHSKPIJISA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7-11(6-2)8(9(12)13-7)14-10(3,4)15-11/h6-8H,2,5H2,1,3-4H3/t7-,8+,11-/m1/s1.
What are the key properties of (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one?
(3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one has a molecular weight of 212.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-3a-ethenyl-4-ethyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-one is sourced from PubChem (CID 11241311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).