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

C19H21ClO6 — CID 78222343

IUPAC[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
SMILESCOC(=O)OC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C19H21ClO6/c1-10-6-13(7-11(2)17(10)20)25-16-9-24-15-8-12(26-19(22)23-3)4-5-14(15)18(16)21/h6-7,9,12,14-15H,4-5,8H2,1-3H3
InChIKeyXVNHUNCVMPDQDS-UHFFFAOYSA-N
MW380.82 g/mol
LogP4.10
Rot. Bonds3

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

[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate (PubChem CID 78222343) has the molecular formula C19H21ClO6 and a molecular weight of 380.82 g/mol. Its IUPAC name is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
PubChem CID78222343
Molecular FormulaC19H21ClO6
Molecular Weight380.82 g/mol
Exact Mass380.10
IUPAC Name[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
SMILESCOC(=O)OC1CCC2C(=O)C(Oc3cc(C)c(Cl)c(C)c3)=COC2C1
InChIInChI=1S/C19H21ClO6/c1-10-6-13(7-11(2)17(10)20)25-16-9-24-15-8-12(26-19(22)23-3)4-5-14(15)18(16)21/h6-7,9,12,14-15H,4-5,8H2,1-3H3
InChIKeyXVNHUNCVMPDQDS-UHFFFAOYSA-N
XLogP4.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] methyl carbonate?
The IUPAC name of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate (CID 78222343) is [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate.
What is the SMILES notation for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The canonical SMILES for [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate is COC(=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] methyl carbonate?
The InChIKey is XVNHUNCVMPDQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO6/c1-10-6-13(7-11(2)17(10)20)25-16-9-24-15-8-12(26-19(22)23-3)4-5-14(15)18(16)21/h6-7,9,12,14-15H,4-5,8H2,1-3H3.
What are the key properties of [3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate has a molecular weight of 380.82 g/mol, XLogP of 4.10, 3 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] methyl carbonate is sourced from PubChem (CID 78222343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).