methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C15H20O6 — CID 148550015

IUPACmethyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(C=O)[C@@H]12
InChIInChI=1S/C15H20O6/c1-4-19-9(2)21-15-13-10(7-16)5-6-11(13)12(8-20-15)14(17)18-3/h5,7-9,11,13,15H,4,6H2,1-3H3/t9?,11-,13-,15+/m1/s1
InChIKeyPDSBBQZUFGIJLZ-GBMZPYFASA-N
MW296.32 g/mol
LogP1.56
Rot. Bonds6

About methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 148550015) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID148550015
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(C=O)[C@@H]12
InChIInChI=1S/C15H20O6/c1-4-19-9(2)21-15-13-10(7-16)5-6-11(13)12(8-20-15)14(17)18-3/h5,7-9,11,13,15H,4,6H2,1-3H3/t9?,11-,13-,15+/m1/s1
InChIKeyPDSBBQZUFGIJLZ-GBMZPYFASA-N
XLogP1.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 148550015) is methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(C=O)[C@@H]12.
What is the InChIKey of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is PDSBBQZUFGIJLZ-GBMZPYFASA-N. The full InChI is InChI=1S/C15H20O6/c1-4-19-9(2)21-15-13-10(7-16)5-6-11(13)12(8-20-15)14(17)18-3/h5,7-9,11,13,15H,4,6H2,1-3H3/t9?,11-,13-,15+/m1/s1.
What are the key properties of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 148550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).