methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate

C13H20O7 — CID 10924187

IUPACmethyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCOC(=O)C[C@]1(OC)O[C@](C)(C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O7/c1-11(2)18-9-10(19-11)13(17-5,6-8(15)16-4)20-12(9,3)7-14/h7,9-10H,6H2,1-5H3/t9-,10+,12+,13-/m0/s1
InChIKeySFAXRXSOXQXETO-YGNMPJRFSA-N
MW288.30 g/mol
LogP0.40
Rot. Bonds4

About methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate

methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate (PubChem CID 10924187) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
PubChem CID10924187
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCOC(=O)C[C@]1(OC)O[C@](C)(C=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C13H20O7/c1-11(2)18-9-10(19-11)13(17-5,6-8(15)16-4)20-12(9,3)7-14/h7,9-10H,6H2,1-5H3/t9-,10+,12+,13-/m0/s1
InChIKeySFAXRXSOXQXETO-YGNMPJRFSA-N
XLogP0.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate (CID 10924187) is methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate is COC(=O)C[C@]1(OC)O[C@](C)(C=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
The InChIKey is SFAXRXSOXQXETO-YGNMPJRFSA-N. The full InChI is InChI=1S/C13H20O7/c1-11(2)18-9-10(19-11)13(17-5,6-8(15)16-4)20-12(9,3)7-14/h7,9-10H,6H2,1-5H3/t9-,10+,12+,13-/m0/s1.
What are the key properties of methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate has a molecular weight of 288.30 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,6S,6aS)-6-formyl-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate is sourced from PubChem (CID 10924187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).