methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate

C29H36O5S — CID 10391138

IUPACmethyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(OC)OC)C2CSc3cc4c(cc3C2=O)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C29H36O5S/c1-28(2)12-13-29(3,4)22-15-23-19(14-21(22)28)25(30)20(16-35-23)24(27(33-6)34-7)17-8-10-18(11-9-17)26(31)32-5/h8-11,14-15,20,24,27H,12-13,16H2,1-7H3
InChIKeyRGVIXBWQEXRMNT-UHFFFAOYSA-N
MW496.67 g/mol
LogP6.13
Rot. Bonds6

About methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate

methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate (PubChem CID 10391138) has the molecular formula C29H36O5S and a molecular weight of 496.67 g/mol. Its IUPAC name is methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate
PubChem CID10391138
Molecular FormulaC29H36O5S
Molecular Weight496.67 g/mol
Exact Mass496.23
IUPAC Namemethyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C(OC)OC)C2CSc3cc4c(cc3C2=O)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C29H36O5S/c1-28(2)12-13-29(3,4)22-15-23-19(14-21(22)28)25(30)20(16-35-23)24(27(33-6)34-7)17-8-10-18(11-9-17)26(31)32-5/h8-11,14-15,20,24,27H,12-13,16H2,1-7H3
InChIKeyRGVIXBWQEXRMNT-UHFFFAOYSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.13
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-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate (CID 10391138) is methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate is COC(=O)c1ccc(C(C(OC)OC)C2CSc3cc4c(cc3C2=O)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate?
The InChIKey is RGVIXBWQEXRMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5S/c1-28(2)12-13-29(3,4)22-15-23-19(14-21(22)28)25(30)20(16-35-23)24(27(33-6)34-7)17-8-10-18(11-9-17)26(31)32-5/h8-11,14-15,20,24,27H,12-13,16H2,1-7H3.
What are the key properties of methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate?
methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate has a molecular weight of 496.67 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-dimethoxy-1-(6,6,9,9-tetramethyl-4-oxo-2,3,7,8-tetrahydrobenzo[g]thiochromen-3-yl)ethyl]benzoate is sourced from PubChem (CID 10391138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).