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

C11H16O6 — CID 134860868

IUPACmethyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O6/c1-11(2)16-9-6(4-8(13)14-3)15-7(5-12)10(9)17-11/h5-7,9-10H,4H2,1-3H3/t6-,7+,9-,10+/m0/s1
InChIKeyOYVLRAKEEQZOFR-WPYKOPORSA-N
MW244.24 g/mol
LogP0.04
Rot. Bonds3

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

methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 134860868) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID134860868
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O6/c1-11(2)16-9-6(4-8(13)14-3)15-7(5-12)10(9)17-11/h5-7,9-10H,4H2,1-3H3/t6-,7+,9-,10+/m0/s1
InChIKeyOYVLRAKEEQZOFR-WPYKOPORSA-N
XLogP0.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate with MolForge

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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
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 134860868) is methyl 2-[(3aS,4S,6S,6aS)-4-formyl-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-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@@H]1O[C@H](C=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is OYVLRAKEEQZOFR-WPYKOPORSA-N. The full InChI is InChI=1S/C11H16O6/c1-11(2)16-9-6(4-8(13)14-3)15-7(5-12)10(9)17-11/h5-7,9-10H,4H2,1-3H3/t6-,7+,9-,10+/m0/s1.
What are the key properties of methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 244.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 134860868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).