3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate

C21H26O8SSi — CID 10908060

IUPAC3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)C(S(=O)(=O)c2ccccc2)=C1[Si](C)(C)C
InChIInChI=1S/C21H26O8SSi/c1-7-29-21(24)16-14(19(22)27-2)15(20(23)28-3)17(18(16)31(4,5)6)30(25,26)13-11-9-8-10-12-13/h8-12,16H,7H2,1-6H3
InChIKeyPJFUXVNUFQUZBG-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.43
Rot. Bonds7

About 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate

3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate (PubChem CID 10908060) has the molecular formula C21H26O8SSi and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate
PubChem CID10908060
Molecular FormulaC21H26O8SSi
Molecular Weight466.58 g/mol
Exact Mass466.11
IUPAC Name3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)C(S(=O)(=O)c2ccccc2)=C1[Si](C)(C)C
InChIInChI=1S/C21H26O8SSi/c1-7-29-21(24)16-14(19(22)27-2)15(20(23)28-3)17(18(16)31(4,5)6)30(25,26)13-11-9-8-10-12-13/h8-12,16H,7H2,1-6H3
InChIKeyPJFUXVNUFQUZBG-UHFFFAOYSA-N
XLogP2.43
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate (CID 10908060) is 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate is CCOC(=O)C1C(C(=O)OC)=C(C(=O)OC)C(S(=O)(=O)c2ccccc2)=C1[Si](C)(C)C.
What is the InChIKey of 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate?
The InChIKey is PJFUXVNUFQUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8SSi/c1-7-29-21(24)16-14(19(22)27-2)15(20(23)28-3)17(18(16)31(4,5)6)30(25,26)13-11-9-8-10-12-13/h8-12,16H,7H2,1-6H3.
What are the key properties of 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate?
3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate has a molecular weight of 466.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate is sourced from PubChem (CID 10908060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).