[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate

C20H23ClO6 — CID 78222356

IUPAC[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C20H23ClO6/c1-4-24-20(23)27-13-5-6-15-16(9-13)25-10-17(19(15)22)26-14-7-11(2)18(21)12(3)8-14/h7-8,10,13,15-16H,4-6,9H2,1-3H3
InChIKeyVFDDBBFWWSKRDO-UHFFFAOYSA-N
MW394.85 g/mol
LogP4.49
Rot. Bonds4

About [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate (PubChem CID 78222356) has the molecular formula C20H23ClO6 and a molecular weight of 394.85 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
PubChem CID78222356
Molecular FormulaC20H23ClO6
Molecular Weight394.85 g/mol
Exact Mass394.12
IUPAC Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C20H23ClO6/c1-4-24-20(23)27-13-5-6-15-16(9-13)25-10-17(19(15)22)26-14-7-11(2)18(21)12(3)8-14/h7-8,10,13,15-16H,4-6,9H2,1-3H3
InChIKeyVFDDBBFWWSKRDO-UHFFFAOYSA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate?
The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate (CID 78222356) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate.
What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate?
The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate is CCOC(=O)OC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1.
What is the InChIKey of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate?
The InChIKey is VFDDBBFWWSKRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO6/c1-4-24-20(23)27-13-5-6-15-16(9-13)25-10-17(19(15)22)26-14-7-11(2)18(21)12(3)8-14/h7-8,10,13,15-16H,4-6,9H2,1-3H3.
What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate?
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate has a molecular weight of 394.85 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate is sourced from PubChem (CID 78222356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).