[2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate

C21H29NO5S2 — CID 118936569

IUPAC[2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESCC/C=C/CC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(OC(=O)O)cs1
InChIInChI=1S/C21H29NO5S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-17(23)16(15)10-13-28-19-22-18(14-29-19)27-20(24)25/h4-7,14-16,26H,3,8-13H2,1-2H3,(H,24,25)/b5-4+,7-6+/t15-,16+,21?/m0/s1
InChIKeyHZKXXTILAFMJQV-IEGJRSNESA-N
MW439.60 g/mol
LogP5.33
Rot. Bonds11

About [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate

[2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 118936569) has the molecular formula C21H29NO5S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate
PubChem CID118936569
Molecular FormulaC21H29NO5S2
Molecular Weight439.60 g/mol
Exact Mass439.15
IUPAC Name[2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate
SMILESCC/C=C/CC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(OC(=O)O)cs1
InChIInChI=1S/C21H29NO5S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-17(23)16(15)10-13-28-19-22-18(14-29-19)27-20(24)25/h4-7,14-16,26H,3,8-13H2,1-2H3,(H,24,25)/b5-4+,7-6+/t15-,16+,21?/m0/s1
InChIKeyHZKXXTILAFMJQV-IEGJRSNESA-N
XLogP5.33
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate?
The IUPAC name of [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate (CID 118936569) is [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate?
The canonical SMILES for [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate is CC/C=C/CC(C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(OC(=O)O)cs1.
What is the InChIKey of [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate?
The InChIKey is HZKXXTILAFMJQV-IEGJRSNESA-N. The full InChI is InChI=1S/C21H29NO5S2/c1-3-4-5-11-21(2,26)12-6-7-15-8-9-17(23)16(15)10-13-28-19-22-18(14-29-19)27-20(24)25/h4-7,14-16,26H,3,8-13H2,1-2H3,(H,24,25)/b5-4+,7-6+/t15-,16+,21?/m0/s1.
What are the key properties of [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate?
[2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 439.60 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(1R,2R)-2-[(1E,6E)-4-hydroxy-4-methylnona-1,6-dienyl]-5-oxocyclopentyl]ethylsulfanyl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 118936569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).