methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C17H23NO6 — CID 20652414

IUPACmethyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCC2CCCO2)C2C(C)=CCC12
InChIInChI=1S/C17H23NO6/c1-10-5-6-12-13(15(19)21-2)9-23-16(14(10)12)24-17(20)18-8-11-4-3-7-22-11/h5,9,11-12,14,16H,3-4,6-8H2,1-2H3,(H,18,20)
InChIKeySMZKHUVFOKUTLX-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.89
Rot. Bonds4

About methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652414) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652414
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCC2CCCO2)C2C(C)=CCC12
InChIInChI=1S/C17H23NO6/c1-10-5-6-12-13(15(19)21-2)9-23-16(14(10)12)24-17(20)18-8-11-4-3-7-22-11/h5,9,11-12,14,16H,3-4,6-8H2,1-2H3,(H,18,20)
InChIKeySMZKHUVFOKUTLX-UHFFFAOYSA-N
XLogP1.89
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652280
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652279
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
[(2R)-oxolan-2-yl]methyl N-[[(2S)-oxolan-2-yl]methyl]carbamate
CID 100762559
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-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652225
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 110849464

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652414) is methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)NCC2CCCO2)C2C(C)=CCC12.
What is the InChIKey of methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is SMZKHUVFOKUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10-5-6-12-13(15(19)21-2)9-23-16(14(10)12)24-17(20)18-8-11-4-3-7-22-11/h5,9,11-12,14,16H,3-4,6-8H2,1-2H3,(H,18,20).
What are the key properties of methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-(oxolan-2-ylmethylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).