(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

C27H28O6S — CID 55480117

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3cc(=O)oc4cc5c(cc34)CCC5)CCCC2)c1
InChIInChI=1S/C27H28O6S/c1-17-8-9-18(2)24(12-17)34(30,31)27(10-3-4-11-27)26(29)32-16-21-15-25(28)33-23-14-20-7-5-6-19(20)13-22(21)23/h8-9,12-15H,3-7,10-11,16H2,1-2H3
InChIKeyNKTGTYHSYCXQCX-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.73
Rot. Bonds5

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (PubChem CID 55480117) has the molecular formula C27H28O6S and a molecular weight of 480.58 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
PubChem CID55480117
Molecular FormulaC27H28O6S
Molecular Weight480.58 g/mol
Exact Mass480.16
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3cc(=O)oc4cc5c(cc34)CCC5)CCCC2)c1
InChIInChI=1S/C27H28O6S/c1-17-8-9-18(2)24(12-17)34(30,31)27(10-3-4-11-27)26(29)32-16-21-15-25(28)33-23-14-20-7-5-6-19(20)13-22(21)23/h8-9,12-15H,3-7,10-11,16H2,1-2H3
InChIKeyNKTGTYHSYCXQCX-UHFFFAOYSA-N
XLogP4.73
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
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CID 2479816
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2484221
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CID 91642273
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CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380997
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 5-chloro-2-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate (CID 55480117) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCc3cc(=O)oc4cc5c(cc34)CCC5)CCCC2)c1.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
The InChIKey is NKTGTYHSYCXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6S/c1-17-8-9-18(2)24(12-17)34(30,31)27(10-3-4-11-27)26(29)32-16-21-15-25(28)33-23-14-20-7-5-6-19(20)13-22(21)23/h8-9,12-15H,3-7,10-11,16H2,1-2H3.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 55480117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).