5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid

C9H12O5 — CID 137372197

IUPAC5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCCOC(=O)C1=CCC(C(=O)O)OC1
InChIInChI=1S/C9H12O5/c1-2-13-9(12)6-3-4-7(8(10)11)14-5-6/h3,7H,2,4-5H2,1H3,(H,10,11)
InChIKeyYATICSYEAJHBBY-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.35
Rot. Bonds3

About 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid

5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 137372197) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid
PubChem CID137372197
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILESCCOC(=O)C1=CCC(C(=O)O)OC1
InChIInChI=1S/C9H12O5/c1-2-13-9(12)6-3-4-7(8(10)11)14-5-6/h3,7H,2,4-5H2,1H3,(H,10,11)
InChIKeyYATICSYEAJHBBY-UHFFFAOYSA-N
XLogP0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Macrosphelide B
CID 9798010
7-oxo-phomopsolide E
CID 11380976
(+)-macrosphelide B
CID 10830984
Cis 3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10103604
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10397240
2,6-Dimethyl-3-carboxy-5,6-dihydropyran
CID 23424108
1-O-tert-butyl 6-O-ethyl (E,5R)-5-hydroxyhex-2-enedioate
CID 89595430
2,3-Epoxy-4-hexendioic acid
CID 129830228
9-Hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone
CID 85040423
trans-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 12179940
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 4369272

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid (CID 137372197) is 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid is CCOC(=O)C1=CCC(C(=O)O)OC1.
What is the InChIKey of 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is YATICSYEAJHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-13-9(12)6-3-4-7(8(10)11)14-5-6/h3,7H,2,4-5H2,1H3,(H,10,11).
What are the key properties of 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid?
5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-3,6-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 137372197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).