diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate

C17H30O5S3 — CID 22084264

IUPACdiethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(O)(C(SC)(SC)SC)CC1C
InChIInChI=1S/C17H30O5S3/c1-7-21-14(18)13(15(19)22-8-2)12-10-16(20,9-11(12)3)17(23-4,24-5)25-6/h11-13,20H,7-10H2,1-6H3
InChIKeyDNAHGXYYXBRLEQ-UHFFFAOYSA-N
MW410.62 g/mol
LogP3.25
Rot. Bonds9

About diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate

diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate (PubChem CID 22084264) has the molecular formula C17H30O5S3 and a molecular weight of 410.62 g/mol. Its IUPAC name is diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
PubChem CID22084264
Molecular FormulaC17H30O5S3
Molecular Weight410.62 g/mol
Exact Mass410.13
IUPAC Namediethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC(O)(C(SC)(SC)SC)CC1C
InChIInChI=1S/C17H30O5S3/c1-7-21-14(18)13(15(19)22-8-2)12-10-16(20,9-11(12)3)17(23-4,24-5)25-6/h11-13,20H,7-10H2,1-6H3
InChIKeyDNAHGXYYXBRLEQ-UHFFFAOYSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-hydroxy-2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]pent-3-enal
CID 59897236
diethyl 2-(2-bromocyclohexyl)propanedioate
CID 132573294
diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
CID 22084267
diethyl 2-(2-chlorocyclohexyl)propanedioate
CID 70632513
ethyl 2-fluoro-2-(1-hydroxy-3-methylcyclobutyl)acetate
CID 103564898
ethyl 2-[(1S,2S)-2-methylcyclopentyl]propanoate
CID 10797593
diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
CID 139791909
ethyl 2-[(2,6-dimethylcyclohexyl)amino]propanoate
CID 61498288
diethyl 2-(6-propylspiro[3.3]heptan-2-yl)propanedioate
CID 59254006
ethyl 2-(2-methylcyclopropanecarbonyl)butanoate
CID 65420657
diethyl 2-(1,1-dimethylsiletan-3-yl)propanedioate
CID 139777855
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
The IUPAC name of diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate (CID 22084264) is diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CC(O)(C(SC)(SC)SC)CC1C.
What is the InChIKey of diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
The InChIKey is DNAHGXYYXBRLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5S3/c1-7-21-14(18)13(15(19)22-8-2)12-10-16(20,9-11(12)3)17(23-4,24-5)25-6/h11-13,20H,7-10H2,1-6H3.
What are the key properties of diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate has a molecular weight of 410.62 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate is sourced from PubChem (CID 22084264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).