(1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C17H24O7 — CID 70297931

IUPAC(1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCCOC(C)O[C@H]1OC=C(C(=O)O)[C@H]2CC=C(CCOC(C)=O)[C@H]12
InChIInChI=1S/C17H24O7/c1-4-21-11(3)24-17-15-12(7-8-22-10(2)18)5-6-13(15)14(9-23-17)16(19)20/h5,9,11,13,15,17H,4,6-8H2,1-3H3,(H,19,20)/t11?,13-,15+,17-/m1/s1
InChIKeyNUSYSYVENXAITD-BBSRMKRTSA-N
MW340.37 g/mol
LogP2.23
Rot. Bonds8

About (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

(1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 70297931) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID70297931
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name(1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCCOC(C)O[C@H]1OC=C(C(=O)O)[C@H]2CC=C(CCOC(C)=O)[C@H]12
InChIInChI=1S/C17H24O7/c1-4-21-11(3)24-17-15-12(7-8-22-10(2)18)5-6-13(15)14(9-23-17)16(19)20/h5,9,11,13,15,17H,4,6-8H2,1-3H3,(H,19,20)/t11?,13-,15+,17-/m1/s1
InChIKeyNUSYSYVENXAITD-BBSRMKRTSA-N
XLogP2.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 70297931) is (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is CCOC(C)O[C@H]1OC=C(C(=O)O)[C@H]2CC=C(CCOC(C)=O)[C@H]12.
What is the InChIKey of (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is NUSYSYVENXAITD-BBSRMKRTSA-N. The full InChI is InChI=1S/C17H24O7/c1-4-21-11(3)24-17-15-12(7-8-22-10(2)18)5-6-13(15)14(9-23-17)16(19)20/h5,9,11,13,15,17H,4,6-8H2,1-3H3,(H,19,20)/t11?,13-,15+,17-/m1/s1.
What are the key properties of (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
(1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7aR)-7-(2-acetyloxyethyl)-1-(1-ethoxyethoxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 70297931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).