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

C12H20O6 — CID 122592153

IUPACmethyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC[C@H]1O[C@@H](CC(=O)OC)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O6/c1-12(2)17-10-7(5-9(13)15-4)16-8(6-14-3)11(10)18-12/h7-8,10-11H,5-6H2,1-4H3/t7-,8+,10?,11+/m0/s1
InChIKeyOLLHTPQJAVWATC-KWMOECRTSA-N
MW260.29 g/mol
LogP0.48
Rot. Bonds4

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

methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 122592153) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID122592153
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC[C@H]1O[C@@H](CC(=O)OC)C2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O6/c1-12(2)17-10-7(5-9(13)15-4)16-8(6-14-3)11(10)18-12/h7-8,10-11H,5-6H2,1-4H3/t7-,8+,10?,11+/m0/s1
InChIKeyOLLHTPQJAVWATC-KWMOECRTSA-N
XLogP0.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-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 methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 122592153) is methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC[C@H]1O[C@@H](CC(=O)OC)C2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is OLLHTPQJAVWATC-KWMOECRTSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(2)17-10-7(5-9(13)15-4)16-8(6-14-3)11(10)18-12/h7-8,10-11H,5-6H2,1-4H3/t7-,8+,10?,11+/m0/s1.
What are the key properties of methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-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 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 122592153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).