ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

C13H20O6 — CID 10588228

IUPACethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
SMILESCCOC(=O)C1=C[C@H](OCC)[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C13H20O6/c1-5-15-8-7-9(11(14)16-6-2)17-12-10(8)18-13(3,4)19-12/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12-/m0/s1
InChIKeyVQIGGHMCWYJFSU-PEXQALLHSA-N
MW272.30 g/mol
LogP1.35
Rot. Bonds4

About ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (PubChem CID 10588228) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
PubChem CID10588228
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
SMILESCCOC(=O)C1=C[C@H](OCC)[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C13H20O6/c1-5-15-8-7-9(11(14)16-6-2)17-12-10(8)18-13(3,4)19-12/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12-/m0/s1
InChIKeyVQIGGHMCWYJFSU-PEXQALLHSA-N
XLogP1.35
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The IUPAC name of ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate (CID 10588228) is ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate.
What is the SMILES notation for ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The canonical SMILES for ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is CCOC(=O)C1=C[C@H](OCC)[C@@H]2OC(C)(C)O[C@@H]2O1.
What is the InChIKey of ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
The InChIKey is VQIGGHMCWYJFSU-PEXQALLHSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-15-8-7-9(11(14)16-6-2)17-12-10(8)18-13(3,4)19-12/h7-8,10,12H,5-6H2,1-4H3/t8-,10-,12-/m0/s1.
What are the key properties of ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate?
ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate is sourced from PubChem (CID 10588228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).