pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate

C21H20O10S — CID 3368766

IUPACpentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(Sc2ccccc2)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H20O10S/c1-27-16(22)12-13(17(23)28-2)15(19(25)30-4)21(20(26)31-5,14(12)18(24)29-3)32-11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKeyOCWKNVROGMFJDP-UHFFFAOYSA-N
MW464.45 g/mol
LogP0.99
Rot. Bonds7

About pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate

pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate (PubChem CID 3368766) has the molecular formula C21H20O10S and a molecular weight of 464.45 g/mol. Its IUPAC name is pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate.

Molecular Properties

Compound Namepentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate
PubChem CID3368766
Molecular FormulaC21H20O10S
Molecular Weight464.45 g/mol
Exact Mass464.08
IUPAC Namepentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(Sc2ccccc2)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H20O10S/c1-27-16(22)12-13(17(23)28-2)15(19(25)30-4)21(20(26)31-5,14(12)18(24)29-3)32-11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKeyOCWKNVROGMFJDP-UHFFFAOYSA-N
XLogP0.99
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate?
The IUPAC name of pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate (CID 3368766) is pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate.
What is the SMILES notation for pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate?
The canonical SMILES for pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate is COC(=O)C1=C(C(=O)OC)C(Sc2ccccc2)(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate?
The InChIKey is OCWKNVROGMFJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10S/c1-27-16(22)12-13(17(23)28-2)15(19(25)30-4)21(20(26)31-5,14(12)18(24)29-3)32-11-9-7-6-8-10-11/h6-10H,1-5H3.
What are the key properties of pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate?
pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate has a molecular weight of 464.45 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentamethyl 5-phenylsulfanylcyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate is sourced from PubChem (CID 3368766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).