[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate

C21H24O6 — CID 78256660

IUPAC[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
SMILESCCOc1ccccc1OC1=COC2CC(OC(=O)C3CC3)CCC2C1=O
InChIInChI=1S/C21H24O6/c1-2-24-16-5-3-4-6-17(16)27-19-12-25-18-11-14(9-10-15(18)20(19)22)26-21(23)13-7-8-13/h3-6,12-15,18H,2,7-11H2,1H3
InChIKeyPXAMOOWTIVHQSB-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.40
Rot. Bonds6

About [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate

[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate (PubChem CID 78256660) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
PubChem CID78256660
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
SMILESCCOc1ccccc1OC1=COC2CC(OC(=O)C3CC3)CCC2C1=O
InChIInChI=1S/C21H24O6/c1-2-24-16-5-3-4-6-17(16)27-19-12-25-18-11-14(9-10-15(18)20(19)22)26-21(23)13-7-8-13/h3-6,12-15,18H,2,7-11H2,1H3
InChIKeyPXAMOOWTIVHQSB-UHFFFAOYSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
The IUPAC name of [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate (CID 78256660) is [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate is CCOc1ccccc1OC1=COC2CC(OC(=O)C3CC3)CCC2C1=O.
What is the InChIKey of [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
The InChIKey is PXAMOOWTIVHQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-2-24-16-5-3-4-6-17(16)27-19-12-25-18-11-14(9-10-15(18)20(19)22)26-21(23)13-7-8-13/h3-6,12-15,18H,2,7-11H2,1H3.
What are the key properties of [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate?
[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate is sourced from PubChem (CID 78256660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).