[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate

C17H17ClO5 — CID 78204944

IUPAC[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
SMILESCOC(=O)OC1CCC2C(=O)C(c3ccccc3Cl)=COC2C1
InChIInChI=1S/C17H17ClO5/c1-21-17(20)23-10-6-7-12-15(8-10)22-9-13(16(12)19)11-4-2-3-5-14(11)18/h2-5,9-10,12,15H,6-8H2,1H3
InChIKeyXAHQVNKPJNDOIZ-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.60
Rot. Bonds2

About [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate

[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate (PubChem CID 78204944) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
PubChem CID78204944
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate
SMILESCOC(=O)OC1CCC2C(=O)C(c3ccccc3Cl)=COC2C1
InChIInChI=1S/C17H17ClO5/c1-21-17(20)23-10-6-7-12-15(8-10)22-9-13(16(12)19)11-4-2-3-5-14(11)18/h2-5,9-10,12,15H,6-8H2,1H3
InChIKeyXAHQVNKPJNDOIZ-UHFFFAOYSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The IUPAC name of [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate (CID 78204944) is [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate.
What is the SMILES notation for [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The canonical SMILES for [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate is COC(=O)OC1CCC2C(=O)C(c3ccccc3Cl)=COC2C1.
What is the InChIKey of [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
The InChIKey is XAHQVNKPJNDOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-21-17(20)23-10-6-7-12-15(8-10)22-9-13(16(12)19)11-4-2-3-5-14(11)18/h2-5,9-10,12,15H,6-8H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate?
[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate has a molecular weight of 336.77 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] methyl carbonate is sourced from PubChem (CID 78204944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).