methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C17H27NO5 — CID 20652225

IUPACmethyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCC(CC)NC(=O)OC1OC=C(C(=O)OC)C2CCC(C)C12
InChIInChI=1S/C17H27NO5/c1-5-11(6-2)18-17(20)23-16-14-10(3)7-8-12(14)13(9-22-16)15(19)21-4/h9-12,14,16H,5-8H2,1-4H3,(H,18,20)
InChIKeyUISBMXZUDPDPBF-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.98
Rot. Bonds5

About methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652225) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652225
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Namemethyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCC(CC)NC(=O)OC1OC=C(C(=O)OC)C2CCC(C)C12
InChIInChI=1S/C17H27NO5/c1-5-11(6-2)18-17(20)23-16-14-10(3)7-8-12(14)13(9-22-16)15(19)21-4/h9-12,14,16H,5-8H2,1-4H3,(H,18,20)
InChIKeyUISBMXZUDPDPBF-UHFFFAOYSA-N
XLogP2.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 20652225) is methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is CCC(CC)NC(=O)OC1OC=C(C(=O)OC)C2CCC(C)C12.
What is the InChIKey of methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is UISBMXZUDPDPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-5-11(6-2)18-17(20)23-16-14-10(3)7-8-12(14)13(9-22-16)15(19)21-4/h9-12,14,16H,5-8H2,1-4H3,(H,18,20).
What are the key properties of methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).