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

C16H24O6 — CID 131718281

IUPACmethyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(COC)[C@@H]12
InChIInChI=1S/C16H24O6/c1-5-20-10(2)22-16-14-11(8-18-3)6-7-12(14)13(9-21-16)15(17)19-4/h6,9-10,12,14,16H,5,7-8H2,1-4H3/t10?,12-,14-,16+/m1/s1
InChIKeyQITLFICACSUTSY-UFHCQBPJSA-N
MW312.36 g/mol
LogP2.01
Rot. Bonds7

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

methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 131718281) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID131718281
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(COC)[C@@H]12
InChIInChI=1S/C16H24O6/c1-5-20-10(2)22-16-14-11(8-18-3)6-7-12(14)13(9-21-16)15(17)19-4/h6,9-10,12,14,16H,5,7-8H2,1-4H3/t10?,12-,14-,16+/m1/s1
InChIKeyQITLFICACSUTSY-UFHCQBPJSA-N
XLogP2.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(+)-Genipin
CID 442424
Methyl 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 23340
Methyl (1S,4aS,7aS)-7-((acetyloxy)methyl)-1,4a,5,7a-tetrahydro-1-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)cyclopenta(c)pyran-4-carboxylate
CID 162083
methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44144320
methyl (1R,4aR,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 73265201
methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 15139573
Genipin, 4
CID 57340453
methyl (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
methyl (1R,4aS,7aS)-7-hydroxymethyl-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 13988265
Methyl (1R,4aS,7aS)-1-ethoxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 117624405
Asperuloside tetraacetate
CID 443336
Methyl (1r,2r,6s)-2-hydroxy-9-(hydroxymethyl)-3-oxabicyclo[4.3.0]nona-4,8-diene-5-carboxylate
CID 40491677

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 131718281) is methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCOC(C)O[C@@H]1OC=C(C(=O)OC)[C@H]2CC=C(COC)[C@@H]12.
What is the InChIKey of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is QITLFICACSUTSY-UFHCQBPJSA-N. The full InChI is InChI=1S/C16H24O6/c1-5-20-10(2)22-16-14-11(8-18-3)6-7-12(14)13(9-21-16)15(17)19-4/h6,9-10,12,14,16H,5,7-8H2,1-4H3/t10?,12-,14-,16+/m1/s1.
What are the key properties of methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.01, 7 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-(methoxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 131718281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).