ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate

C12H18O6 — CID 10634928

IUPACethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
SMILESCCOC(=O)C1=C[C@H](OCC)[C@@H]2COCO[C@@H]2O1
InChIInChI=1S/C12H18O6/c1-3-15-9-5-10(11(13)16-4-2)18-12-8(9)6-14-7-17-12/h5,8-9,12H,3-4,6-7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyMWYOPFURWHTODA-HOTUBEGUSA-N
MW258.27 g/mol
LogP0.82
Rot. Bonds4

About ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate

ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate (PubChem CID 10634928) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
PubChem CID10634928
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate
SMILESCCOC(=O)C1=C[C@H](OCC)[C@@H]2COCO[C@@H]2O1
InChIInChI=1S/C12H18O6/c1-3-15-9-5-10(11(13)16-4-2)18-12-8(9)6-14-7-17-12/h5,8-9,12H,3-4,6-7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyMWYOPFURWHTODA-HOTUBEGUSA-N
XLogP0.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate with MolForge

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Related Compounds

ethyl (3aS,4S,7aR)-4-ethoxy-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-6-carboxylate
CID 400551
ethyl (2R,3S,4S)-3-acetyloxy-2,4-diethoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 10662098
Methyl 2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate
CID 14092365
Methyl 2,2,3,4-tetramethoxy-3,4-dihydropyran-6-carboxylate
CID 14092370
ethyl (2S,4R)-2-ethoxy-4-methyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 45094352
ethyl (2R,4R)-2,4-diethoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 101018353
Methyl(methyl-4-deoxy-2,3-di-O-methylbetal-threo-hex-4-enopyranosid)uronate
CID 6421444
methyl (2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 102010314
methyl 2-methoxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 12197323
1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate
CID 154463299
(E)-4-methyl-1-[(2S,3R,4S)-2,3,4-trimethoxy-3,4-dihydro-2H-pyran-6-yl]pent-2-en-1-one
CID 10265146
ethyl (3aS,7S,7aS)-7-ethoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 10588228

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
The IUPAC name of ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate (CID 10634928) is ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate.
What is the SMILES notation for ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
The canonical SMILES for ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate is CCOC(=O)C1=C[C@H](OCC)[C@@H]2COCO[C@@H]2O1.
What is the InChIKey of ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
The InChIKey is MWYOPFURWHTODA-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-15-9-5-10(11(13)16-4-2)18-12-8(9)6-14-7-17-12/h5,8-9,12H,3-4,6-7H2,1-2H3/t8-,9-,12+/m0/s1.
What are the key properties of ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate?
ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5S,8aS)-5-ethoxy-4,4a,5,8a-tetrahydropyrano[2,3-d][1,3]dioxine-7-carboxylate is sourced from PubChem (CID 10634928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).