ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C14H22O7 — CID 10638081

IUPACethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(C)=O
InChIInChI=1S/C14H22O7/c1-5-17-11(16)6-9-10(7-18-8(2)15)19-13-12(9)20-14(3,4)21-13/h9-10,12-13H,5-7H2,1-4H3/t9-,10-,12-,13-/m1/s1
InChIKeyKCUSLBIQOADDAD-FPQZTECRSA-N
MW302.32 g/mol
LogP1.00
Rot. Bonds5

About ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 10638081) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID10638081
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nameethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(C)=O
InChIInChI=1S/C14H22O7/c1-5-17-11(16)6-9-10(7-18-8(2)15)19-13-12(9)20-14(3,4)21-13/h9-10,12-13H,5-7H2,1-4H3/t9-,10-,12-,13-/m1/s1
InChIKeyKCUSLBIQOADDAD-FPQZTECRSA-N
XLogP1.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 10638081) is ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1COC(C)=O.
What is the InChIKey of ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is KCUSLBIQOADDAD-FPQZTECRSA-N. The full InChI is InChI=1S/C14H22O7/c1-5-17-11(16)6-9-10(7-18-8(2)15)19-13-12(9)20-14(3,4)21-13/h9-10,12-13H,5-7H2,1-4H3/t9-,10-,12-,13-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 302.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5S,6R,6aR)-5-(acetyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 10638081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).