(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C14H21FO5 — CID 18397316

IUPAC(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCCOC(C)O[C@@H]1OC[C@@H](C(=O)O)[C@H]2CC=C(CF)[C@H]12
InChIInChI=1S/C14H21FO5/c1-3-18-8(2)20-14-12-9(6-15)4-5-10(12)11(7-19-14)13(16)17/h4,8,10-12,14H,3,5-7H2,1-2H3,(H,16,17)/t8?,10-,11-,12+,14+/m1/s1
InChIKeyIXTFAWKTOMXKJL-UVIPKCIBSA-N
MW288.32 g/mol
LogP1.97
Rot. Bonds6

About (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 18397316) has the molecular formula C14H21FO5 and a molecular weight of 288.32 g/mol. Its IUPAC name is (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID18397316
Molecular FormulaC14H21FO5
Molecular Weight288.32 g/mol
Exact Mass288.14
IUPAC Name(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCCOC(C)O[C@@H]1OC[C@@H](C(=O)O)[C@H]2CC=C(CF)[C@H]12
InChIInChI=1S/C14H21FO5/c1-3-18-8(2)20-14-12-9(6-15)4-5-10(12)11(7-19-14)13(16)17/h4,8,10-12,14H,3,5-7H2,1-2H3,(H,16,17)/t8?,10-,11-,12+,14+/m1/s1
InChIKeyIXTFAWKTOMXKJL-UVIPKCIBSA-N
XLogP1.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 18397316) is (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is CCOC(C)O[C@@H]1OC[C@@H](C(=O)O)[C@H]2CC=C(CF)[C@H]12.
What is the InChIKey of (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is IXTFAWKTOMXKJL-UVIPKCIBSA-N. The full InChI is InChI=1S/C14H21FO5/c1-3-18-8(2)20-14-12-9(6-15)4-5-10(12)11(7-19-14)13(16)17/h4,8,10-12,14H,3,5-7H2,1-2H3,(H,16,17)/t8?,10-,11-,12+,14+/m1/s1.
What are the key properties of (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 18397316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).