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

C16H23NO5 — CID 20652359

IUPACmethyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCC(C)C)C2C(C)=CCC12
InChIInChI=1S/C16H23NO5/c1-9(2)7-17-16(19)22-15-13-10(3)5-6-11(13)12(8-21-15)14(18)20-4/h5,8-9,11,13,15H,6-7H2,1-4H3,(H,17,19)
InChIKeyAEOHDROIDHCDBO-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.36
Rot. Bonds4

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

methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652359) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652359
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCC(C)C)C2C(C)=CCC12
InChIInChI=1S/C16H23NO5/c1-9(2)7-17-16(19)22-15-13-10(3)5-6-11(13)12(8-21-15)14(18)20-4/h5,8-9,11,13,15H,6-7H2,1-4H3,(H,17,19)
InChIKeyAEOHDROIDHCDBO-UHFFFAOYSA-N
XLogP2.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652359) is methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)NCC(C)C)C2C(C)=CCC12.
What is the InChIKey of methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is AEOHDROIDHCDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-9(2)7-17-16(19)22-15-13-10(3)5-6-11(13)12(8-21-15)14(18)20-4/h5,8-9,11,13,15H,6-7H2,1-4H3,(H,17,19).
What are the key properties of methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-(2-methylpropylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).