[(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

C18H26N2O5 — CID 54330009

IUPAC[(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)NC2CCCCC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C18H26N2O5/c1-18-13(25-18)8-11-12(15(21)20-10-6-4-3-5-7-10)9-23-16(14(11)18)24-17(22)19-2/h9-11,13-14,16H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t11-,13+,14-,16+,18+/m1/s1
InChIKeySXRBOMJFYPCDME-OVIXYOJMSA-N
MW350.42 g/mol
LogP1.83
Rot. Bonds3

About [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate

[(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 54330009) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID54330009
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)NC2CCCCC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12
InChIInChI=1S/C18H26N2O5/c1-18-13(25-18)8-11-12(15(21)20-10-6-4-3-5-7-10)9-23-16(14(11)18)24-17(22)19-2/h9-11,13-14,16H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t11-,13+,14-,16+,18+/m1/s1
InChIKeySXRBOMJFYPCDME-OVIXYOJMSA-N
XLogP1.83
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The IUPAC name of [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 54330009) is [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate.
What is the SMILES notation for [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The canonical SMILES for [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CNC(=O)O[C@@H]1OC=C(C(=O)NC2CCCCC2)[C@H]2C[C@@H]3O[C@]3(C)[C@@H]12.
What is the InChIKey of [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is SXRBOMJFYPCDME-OVIXYOJMSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18-13(25-18)8-11-12(15(21)20-10-6-4-3-5-7-10)9-23-16(14(11)18)24-17(22)19-2/h9-11,13-14,16H,3-8H2,1-2H3,(H,19,22)(H,20,21)/t11-,13+,14-,16+,18+/m1/s1.
What are the key properties of [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 350.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,10S)-7-(cyclohexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 54330009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).