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

C18H19ClO5 — CID 78204928

IUPAC[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCC2C(=O)C(c3ccccc3Cl)=COC2C1
InChIInChI=1S/C18H19ClO5/c1-2-22-18(21)24-11-7-8-13-16(9-11)23-10-14(17(13)20)12-5-3-4-6-15(12)19/h3-6,10-11,13,16H,2,7-9H2,1H3
InChIKeyNBZUBZJRLKDFPV-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.99
Rot. Bonds3

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

[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate (PubChem CID 78204928) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
PubChem CID78204928
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCC2C(=O)C(c3ccccc3Cl)=COC2C1
InChIInChI=1S/C18H19ClO5/c1-2-22-18(21)24-11-7-8-13-16(9-11)23-10-14(17(13)20)12-5-3-4-6-15(12)19/h3-6,10-11,13,16H,2,7-9H2,1H3
InChIKeyNBZUBZJRLKDFPV-UHFFFAOYSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.99
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] ethyl carbonate?
The IUPAC name of [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate (CID 78204928) is [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate.
What is the SMILES notation for [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate?
The canonical SMILES for [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate is CCOC(=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] ethyl carbonate?
The InChIKey is NBZUBZJRLKDFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-2-22-18(21)24-11-7-8-13-16(9-11)23-10-14(17(13)20)12-5-3-4-6-15(12)19/h3-6,10-11,13,16H,2,7-9H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate?
[3-(2-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] ethyl carbonate has a molecular weight of 350.80 g/mol, XLogP of 3.99, 3 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] ethyl carbonate is sourced from PubChem (CID 78204928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).