methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C18H29NO5 — CID 20652371

IUPACmethyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCCCC1CCC2C(C(=O)OC)=COC(OC(=O)NC)C12
InChIInChI=1S/C18H29NO5/c1-4-5-6-7-8-12-9-10-13-14(16(20)22-3)11-23-17(15(12)13)24-18(21)19-2/h11-13,15,17H,4-10H2,1-3H3,(H,19,21)
InChIKeyZUWUIEMDAGVNIM-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.37
Rot. Bonds7

About methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652371) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652371
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Namemethyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCCCC1CCC2C(C(=O)OC)=COC(OC(=O)NC)C12
InChIInChI=1S/C18H29NO5/c1-4-5-6-7-8-12-9-10-13-14(16(20)22-3)11-23-17(15(12)13)24-18(21)19-2/h11-13,15,17H,4-10H2,1-3H3,(H,19,21)
InChIKeyZUWUIEMDAGVNIM-UHFFFAOYSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 20652371) is methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is CCCCCCC1CCC2C(C(=O)OC)=COC(OC(=O)NC)C12.
What is the InChIKey of methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZUWUIEMDAGVNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-4-5-6-7-8-12-9-10-13-14(16(20)22-3)11-23-17(15(12)13)24-18(21)19-2/h11-13,15,17H,4-10H2,1-3H3,(H,19,21).
What are the key properties of methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hexyl-1-(methylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).