cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate

C18H24O5S — CID 11279615

IUPACcis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(c1cccs1)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(C)O
InChIInChI=1S/C18H24O5S/c1-5-22-15(19)18(16(20)23-6-2)10-13(17(4,21)11-18)12(3)14-8-7-9-24-14/h7-9,13,21H,3,5-6,10-11H2,1-2,4H3/t13-,17-/m0/s1
InChIKeyDEFZNNOGBSLOHI-GUYCJALGSA-N
MW352.45 g/mol
LogP3.03
Rot. Bonds6

About cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate

cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate (PubChem CID 11279615) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate
PubChem CID11279615
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Namecis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(c1cccs1)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(C)O
InChIInChI=1S/C18H24O5S/c1-5-22-15(19)18(16(20)23-6-2)10-13(17(4,21)11-18)12(3)14-8-7-9-24-14/h7-9,13,21H,3,5-6,10-11H2,1-2,4H3/t13-,17-/m0/s1
InChIKeyDEFZNNOGBSLOHI-GUYCJALGSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate (CID 11279615) is cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate is C=C(c1cccs1)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(C)O.
What is the InChIKey of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is DEFZNNOGBSLOHI-GUYCJALGSA-N. The full InChI is InChI=1S/C18H24O5S/c1-5-22-15(19)18(16(20)23-6-2)10-13(17(4,21)11-18)12(3)14-8-7-9-24-14/h7-9,13,21H,3,5-6,10-11H2,1-2,4H3/t13-,17-/m0/s1.
What are the key properties of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate?
cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 352.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11279615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).