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

C20H22O6 — CID 78237959

IUPAC[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1CCC2C(=O)C(c3ccccc3OC)=COC2C1
InChIInChI=1S/C20H22O6/c1-3-10-24-20(22)26-13-8-9-15-18(11-13)25-12-16(19(15)21)14-6-4-5-7-17(14)23-2/h3-7,12-13,15,18H,1,8-11H2,2H3
InChIKeyYRRMBOATHUDAEG-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.51
Rot. Bonds5

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

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate (PubChem CID 78237959) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
PubChem CID78237959
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1CCC2C(=O)C(c3ccccc3OC)=COC2C1
InChIInChI=1S/C20H22O6/c1-3-10-24-20(22)26-13-8-9-15-18(11-13)25-12-16(19(15)21)14-6-4-5-7-17(14)23-2/h3-7,12-13,15,18H,1,8-11H2,2H3
InChIKeyYRRMBOATHUDAEG-UHFFFAOYSA-N
XLogP3.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237966
cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222004
benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78221995
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256136
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-dimethylcarbamate
CID 78236608
3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78461658
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236561
ethyl [4-oxo-3-(4-phenylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-7-yl] carbonate
CID 78237666
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
The IUPAC name of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate (CID 78237959) is [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1CCC2C(=O)C(c3ccccc3OC)=COC2C1.
What is the InChIKey of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
The InChIKey is YRRMBOATHUDAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-3-10-24-20(22)26-13-8-9-15-18(11-13)25-12-16(19(15)21)14-6-4-5-7-17(14)23-2/h3-7,12-13,15,18H,1,8-11H2,2H3.
What are the key properties of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate?
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate has a molecular weight of 358.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate is sourced from PubChem (CID 78237959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).