methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate

C27H32O5S — CID 10479762

IUPACmethyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(OC)OC)C2CCc3cc4c(cc3C2=O)SCCC4(C)C)cc1
InChIInChI=1S/C27H32O5S/c1-27(2)12-13-33-22-15-20-18(14-21(22)27)10-11-19(24(20)28)23(26(31-4)32-5)16-6-8-17(9-7-16)25(29)30-3/h6-9,14-15,19,23,26H,10-13H2,1-5H3
InChIKeySDIQCNMYRKPXFM-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.39
Rot. Bonds6

About methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate

methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate (PubChem CID 10479762) has the molecular formula C27H32O5S and a molecular weight of 468.62 g/mol. Its IUPAC name is methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate
PubChem CID10479762
Molecular FormulaC27H32O5S
Molecular Weight468.62 g/mol
Exact Mass468.20
IUPAC Namemethyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(OC)OC)C2CCc3cc4c(cc3C2=O)SCCC4(C)C)cc1
InChIInChI=1S/C27H32O5S/c1-27(2)12-13-33-22-15-20-18(14-21(22)27)10-11-19(24(20)28)23(26(31-4)32-5)16-6-8-17(9-7-16)25(29)30-3/h6-9,14-15,19,23,26H,10-13H2,1-5H3
InChIKeySDIQCNMYRKPXFM-UHFFFAOYSA-N
XLogP5.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate?
The IUPAC name of methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate (CID 10479762) is methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate?
The canonical SMILES for methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate is COC(=O)c1ccc(C(C(OC)OC)C2CCc3cc4c(cc3C2=O)SCCC4(C)C)cc1.
What is the InChIKey of methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate?
The InChIKey is SDIQCNMYRKPXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5S/c1-27(2)12-13-33-22-15-20-18(14-21(22)27)10-11-19(24(20)28)23(26(31-4)32-5)16-6-8-17(9-7-16)25(29)30-3/h6-9,14-15,19,23,26H,10-13H2,1-5H3.
What are the key properties of methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate?
methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate has a molecular weight of 468.62 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4,4-dimethyl-9-oxo-3,6,7,8-tetrahydro-2H-benzo[g]thiochromen-8-yl)-2,2-dimethoxyethyl]benzoate is sourced from PubChem (CID 10479762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).