[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate

C19H19ClO6 — CID 78237966

IUPAC[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1
InChIInChI=1S/C19H19ClO6/c1-2-9-23-19(22)25-12-7-8-13-16(10-12)24-11-17(18(13)21)26-15-6-4-3-5-14(15)20/h2-6,11-13,16H,1,7-10H2
InChIKeyGEVSMLPPAXJUNK-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.04
Rot. Bonds5

About [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate

[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate (PubChem CID 78237966) has the molecular formula C19H19ClO6 and a molecular weight of 378.81 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
PubChem CID78237966
Molecular FormulaC19H19ClO6
Molecular Weight378.81 g/mol
Exact Mass378.09
IUPAC Name[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1
InChIInChI=1S/C19H19ClO6/c1-2-9-23-19(22)25-12-7-8-13-16(10-12)24-11-17(18(13)21)26-15-6-4-3-5-14(15)20/h2-6,11-13,16H,1,7-10H2
InChIKeyGEVSMLPPAXJUNK-UHFFFAOYSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
The IUPAC name of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate (CID 78237966) is [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate.
What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
The canonical SMILES for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1CCC2C(=O)C(Oc3ccccc3Cl)=COC2C1.
What is the InChIKey of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
The InChIKey is GEVSMLPPAXJUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO6/c1-2-9-23-19(22)25-12-7-8-13-16(10-12)24-11-17(18(13)21)26-15-6-4-3-5-14(15)20/h2-6,11-13,16H,1,7-10H2.
What are the key properties of [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate has a molecular weight of 378.81 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate is sourced from PubChem (CID 78237966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).