(4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C24H38O12 — CID 158019028

IUPAC(4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=C[C@H]1OC(C)(C)O[C@@H]2[C@H]1OC(=O)[C@@H]2OCC.CCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C(O)CO
InChIInChI=1S/C12H20O7.C12H18O5/c1-4-16-10-9-8(17-11(10)15)7(6(14)5-13)18-12(2,3)19-9;1-5-7-8-9(17-12(3,4)16-7)10(14-6-2)11(13)15-8/h6-10,13-14H,4-5H2,1-3H3;5,7-10H,1,6H2,2-4H3/t6?,7-,8+,9-,10-;7-,8+,9-,10-/m11/s1
InChIKeyFFVIIYRJCHKDCV-COJPGYMLSA-N
MW518.56 g/mol
LogP0.21
Rot. Bonds7

About (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

(4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 158019028) has the molecular formula C24H38O12 and a molecular weight of 518.56 g/mol. Its IUPAC name is (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name(4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID158019028
Molecular FormulaC24H38O12
Molecular Weight518.56 g/mol
Exact Mass518.24
IUPAC Name(4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESC=C[C@H]1OC(C)(C)O[C@@H]2[C@H]1OC(=O)[C@@H]2OCC.CCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C(O)CO
InChIInChI=1S/C12H20O7.C12H18O5/c1-4-16-10-9-8(17-11(10)15)7(6(14)5-13)18-12(2,3)19-9;1-5-7-8-9(17-12(3,4)16-7)10(14-6-2)11(13)15-8/h6-10,13-14H,4-5H2,1-3H3;5,7-10H,1,6H2,2-4H3/t6?,7-,8+,9-,10-;7-,8+,9-,10-/m11/s1
InChIKeyFFVIIYRJCHKDCV-COJPGYMLSA-N
XLogP0.21
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 158019028) is (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is C=C[C@H]1OC(C)(C)O[C@@H]2[C@H]1OC(=O)[C@@H]2OCC.CCO[C@H]1C(=O)O[C@@H]2[C@H]1OC(C)(C)O[C@@H]2C(O)CO.
What is the InChIKey of (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is FFVIIYRJCHKDCV-COJPGYMLSA-N. The full InChI is InChI=1S/C12H20O7.C12H18O5/c1-4-16-10-9-8(17-11(10)15)7(6(14)5-13)18-12(2,3)19-9;1-5-7-8-9(17-12(3,4)16-7)10(14-6-2)11(13)15-8/h6-10,13-14H,4-5H2,1-3H3;5,7-10H,1,6H2,2-4H3/t6?,7-,8+,9-,10-;7-,8+,9-,10-/m11/s1.
What are the key properties of (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
(4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 518.56 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR)-4-(1,2-dihydroxyethyl)-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one;(4R,4aS,7R,7aR)-4-ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 158019028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).