methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C19H27NO5 — CID 20652347

IUPACmethyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCC2CCCCC2)C2C(C)=CCC12
InChIInChI=1S/C19H27NO5/c1-12-8-9-14-15(17(21)23-2)11-24-18(16(12)14)25-19(22)20-10-13-6-4-3-5-7-13/h8,11,13-14,16,18H,3-7,9-10H2,1-2H3,(H,20,22)
InChIKeyIYUVAQBZTTWFRA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.29
Rot. Bonds4

About methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652347) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652347
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCC2CCCCC2)C2C(C)=CCC12
InChIInChI=1S/C19H27NO5/c1-12-8-9-14-15(17(21)23-2)11-24-18(16(12)14)25-19(22)20-10-13-6-4-3-5-7-13/h8,11,13-14,16,18H,3-7,9-10H2,1-2H3,(H,20,22)
InChIKeyIYUVAQBZTTWFRA-UHFFFAOYSA-N
XLogP3.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652414
methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652359
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652280
methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652261
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652279
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-propan-2-yloxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 46177359
methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 54535510
methyl 7-(aminomethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 139444368
methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652225
methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 71678336
(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 70297849
methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652262

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652347) is methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)NCC2CCCCC2)C2C(C)=CCC12.
What is the InChIKey of methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is IYUVAQBZTTWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-12-8-9-14-15(17(21)23-2)11-24-18(16(12)14)25-19(22)20-10-13-6-4-3-5-7-13/h8,11,13-14,16,18H,3-7,9-10H2,1-2H3,(H,20,22).
What are the key properties of methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).