hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate

C25H44O5S — CID 59066881

IUPAChexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CC2CCCS(=O)(=O)C2C1=O
InChIInChI=1S/C25H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-25(27)22-20-21-17-16-19-31(28,29)24(21)23(22)26/h21-22,24H,2-20H2,1H3
InChIKeyOHLWBOHSFXTVBQ-UHFFFAOYSA-N
MW456.69 g/mol
LogP5.79
Rot. Bonds16

About hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate

hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate (PubChem CID 59066881) has the molecular formula C25H44O5S and a molecular weight of 456.69 g/mol. Its IUPAC name is hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate.

Molecular Properties

Compound Namehexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate
PubChem CID59066881
Molecular FormulaC25H44O5S
Molecular Weight456.69 g/mol
Exact Mass456.29
IUPAC Namehexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CC2CCCS(=O)(=O)C2C1=O
InChIInChI=1S/C25H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-25(27)22-20-21-17-16-19-31(28,29)24(21)23(22)26/h21-22,24H,2-20H2,1H3
InChIKeyOHLWBOHSFXTVBQ-UHFFFAOYSA-N
XLogP5.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 59066871
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate?
The IUPAC name of hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate (CID 59066881) is hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate.
What is the SMILES notation for hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate?
The canonical SMILES for hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CC2CCCS(=O)(=O)C2C1=O.
What is the InChIKey of hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate?
The InChIKey is OHLWBOHSFXTVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-30-25(27)22-20-21-17-16-19-31(28,29)24(21)23(22)26/h21-22,24H,2-20H2,1H3.
What are the key properties of hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate?
hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate has a molecular weight of 456.69 g/mol, XLogP of 5.79, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1,1,7-trioxo-3,4,4a,5,6,7a-hexahydro-2H-cyclopenta[b]thiopyran-6-carboxylate is sourced from PubChem (CID 59066881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).