1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

C12H14O6 — CID 73020809

IUPAC1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
SMILESCCOC1OC=C(C(=O)O)C2CC=C(C(=O)O)C12
InChIInChI=1S/C12H14O6/c1-2-17-12-9-6(3-4-7(9)10(13)14)8(5-18-12)11(15)16/h4-6,9,12H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyWWRWHCABBGNGCZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.99
Rot. Bonds4

About 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid

1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid (PubChem CID 73020809) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid.

Molecular Properties

Compound Name1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
PubChem CID73020809
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
SMILESCCOC1OC=C(C(=O)O)C2CC=C(C(=O)O)C12
InChIInChI=1S/C12H14O6/c1-2-17-12-9-6(3-4-7(9)10(13)14)8(5-18-12)11(15)16/h4-6,9,12H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyWWRWHCABBGNGCZ-UHFFFAOYSA-N
XLogP0.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 (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 (4aS,7aS)-1-hydroxy-7-hydroxymethyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 6325197
methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 15139573
Penstemide Aglycone
CID 44576038
6Beta-Hydroxygenipin
CID 71577496
Genipin, 4
CID 57340453
(1R,4aS,7aS)-Methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 13988265
(1R,4aS,7aS)-Methyl 1-ethoxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 117624405
(1S,4Z,4aS,7aS)-1-hydroxy-4-(hydroxymethylidene)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
CID 10488107

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
The IUPAC name of 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid (CID 73020809) is 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid.
What is the SMILES notation for 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
The canonical SMILES for 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid is CCOC1OC=C(C(=O)O)C2CC=C(C(=O)O)C12.
What is the InChIKey of 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
The InChIKey is WWRWHCABBGNGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-2-17-12-9-6(3-4-7(9)10(13)14)8(5-18-12)11(15)16/h4-6,9,12H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid is sourced from PubChem (CID 73020809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).