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

C12H20O6 — CID 11172996

IUPACethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O6/c1-4-15-9(14)5-7-10-11(8(6-13)16-7)18-12(2,3)17-10/h7-8,10-11,13H,4-6H2,1-3H3/t7-,8+,10-,11+/m0/s1
InChIKeyVLJGLWGRZZGZNC-GISOBZBCSA-N
MW260.29 g/mol
LogP0.22
Rot. Bonds4

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

ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 11172996) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID11172996
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O6/c1-4-15-9(14)5-7-10-11(8(6-13)16-7)18-12(2,3)17-10/h7-8,10-11,13H,4-6H2,1-3H3/t7-,8+,10-,11+/m0/s1
InChIKeyVLJGLWGRZZGZNC-GISOBZBCSA-N
XLogP0.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-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,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 11172996) is ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is VLJGLWGRZZGZNC-GISOBZBCSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-15-9(14)5-7-10-11(8(6-13)16-7)18-12(2,3)17-10/h7-8,10-11,13H,4-6H2,1-3H3/t7-,8+,10-,11+/m0/s1.
What are the key properties of ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 260.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4R,6S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 11172996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).