[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate

C19H22O6 — CID 78204442

IUPAC[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
SMILESCCc1ccc(OC2=COC3CC(OC(=O)OC)CCC3C2=O)cc1
InChIInChI=1S/C19H22O6/c1-3-12-4-6-13(7-5-12)24-17-11-23-16-10-14(25-19(21)22-2)8-9-15(16)18(17)20/h4-7,11,14-16H,3,8-10H2,1-2H3
InChIKeyNMVRPAVBTZMGFC-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.39
Rot. Bonds4

About [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate

[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate (PubChem CID 78204442) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
PubChem CID78204442
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
SMILESCCc1ccc(OC2=COC3CC(OC(=O)OC)CCC3C2=O)cc1
InChIInChI=1S/C19H22O6/c1-3-12-4-6-13(7-5-12)24-17-11-23-16-10-14(25-19(21)22-2)8-9-15(16)18(17)20/h4-7,11,14-16H,3,8-10H2,1-2H3
InChIKeyNMVRPAVBTZMGFC-UHFFFAOYSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The IUPAC name of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate (CID 78204442) is [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate.
What is the SMILES notation for [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The canonical SMILES for [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate is CCc1ccc(OC2=COC3CC(OC(=O)OC)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The InChIKey is NMVRPAVBTZMGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-3-12-4-6-13(7-5-12)24-17-11-23-16-10-14(25-19(21)22-2)8-9-15(16)18(17)20/h4-7,11,14-16H,3,8-10H2,1-2H3.
What are the key properties of [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
[3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate has a molecular weight of 346.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate is sourced from PubChem (CID 78204442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).