methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate

C24H28O6S — CID 131747946

IUPACmethyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate
SMILESCOC(=O)C(C)(OS(C)(=O)=O)c1c(C)ccc(C2CC2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C24H28O6S/c1-15-7-11-19(16-8-9-16)21(18-10-12-20-17(14-18)6-5-13-29-20)22(15)24(2,23(25)28-3)30-31(4,26)27/h7,10-12,14,16H,5-6,8-9,13H2,1-4H3
InChIKeyWZXCPYLCEMIIDG-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate

methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate (PubChem CID 131747946) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate
PubChem CID131747946
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Namemethyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate
SMILESCOC(=O)C(C)(OS(C)(=O)=O)c1c(C)ccc(C2CC2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C24H28O6S/c1-15-7-11-19(16-8-9-16)21(18-10-12-20-17(14-18)6-5-13-29-20)22(15)24(2,23(25)28-3)30-31(4,26)27/h7,10-12,14,16H,5-6,8-9,13H2,1-4H3
InChIKeyWZXCPYLCEMIIDG-UHFFFAOYSA-N
XLogP4.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate?
The IUPAC name of methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate (CID 131747946) is methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate.
What is the SMILES notation for methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate?
The canonical SMILES for methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate is COC(=O)C(C)(OS(C)(=O)=O)c1c(C)ccc(C2CC2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate?
The InChIKey is WZXCPYLCEMIIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S/c1-15-7-11-19(16-8-9-16)21(18-10-12-20-17(14-18)6-5-13-29-20)22(15)24(2,23(25)28-3)30-31(4,26)27/h7,10-12,14,16H,5-6,8-9,13H2,1-4H3.
What are the key properties of methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate?
methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate has a molecular weight of 444.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-methylsulfonyloxypropanoate is sourced from PubChem (CID 131747946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).