methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

C12H19ClO7 — CID 102121133

IUPACmethyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOCOC[C@H]1O[C@](Cl)(C(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H19ClO7/c1-11(2)19-8-7(5-17-6-15-3)18-12(13,9(8)20-11)10(14)16-4/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1
InChIKeyNWLWADJGMDNEHW-HNBLOZHYSA-N
MW310.73 g/mol
LogP0.63
Rot. Bonds5

About methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate

methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (PubChem CID 102121133) has the molecular formula C12H19ClO7 and a molecular weight of 310.73 g/mol. Its IUPAC name is methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
PubChem CID102121133
Molecular FormulaC12H19ClO7
Molecular Weight310.73 g/mol
Exact Mass310.08
IUPAC Namemethyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
SMILESCOCOC[C@H]1O[C@](Cl)(C(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H19ClO7/c1-11(2)19-8-7(5-17-6-15-3)18-12(13,9(8)20-11)10(14)16-4/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1
InChIKeyNWLWADJGMDNEHW-HNBLOZHYSA-N
XLogP0.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The IUPAC name of methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate (CID 102121133) is methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is COCOC[C@H]1O[C@](Cl)(C(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
The InChIKey is NWLWADJGMDNEHW-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H19ClO7/c1-11(2)19-8-7(5-17-6-15-3)18-12(13,9(8)20-11)10(14)16-4/h7-9H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate?
methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate has a molecular weight of 310.73 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6R,6aR)-4-chloro-6-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 102121133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).