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

C18H28N2O5 — CID 54354546

IUPAC[(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCCCCCCNC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C18H28N2O5/c1-4-5-6-7-8-20-15(21)12-10-23-16(24-17(22)19-3)14-11(12)9-13-18(14,2)25-13/h10-11,13-14,16H,4-9H2,1-3H3,(H,19,22)(H,20,21)/t11-,13+,14-,16+,18+/m1/s1
InChIKeyUIEIERGOGPRCSY-OVIXYOJMSA-N
MW352.43 g/mol
LogP2.07
Rot. Bonds7

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

[(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (PubChem CID 54354546) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-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-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
PubChem CID54354546
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name[(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate
SMILESCCCCCCNC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C
InChIInChI=1S/C18H28N2O5/c1-4-5-6-7-8-20-15(21)12-10-23-16(24-17(22)19-3)14-11(12)9-13-18(14,2)25-13/h10-11,13-14,16H,4-9H2,1-3H3,(H,19,22)(H,20,21)/t11-,13+,14-,16+,18+/m1/s1
InChIKeyUIEIERGOGPRCSY-OVIXYOJMSA-N
XLogP2.07
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(hexylcarbamoyl)-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-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate (CID 54354546) is [(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-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-(hexylcarbamoyl)-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-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is CCCCCCNC(=O)C1=CO[C@@H](OC(=O)NC)[C@H]2[C@@H]1C[C@@H]1O[C@]21C.
What is the InChIKey of [(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
The InChIKey is UIEIERGOGPRCSY-OVIXYOJMSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-4-5-6-7-8-20-15(21)12-10-23-16(24-17(22)19-3)14-11(12)9-13-18(14,2)25-13/h10-11,13-14,16H,4-9H2,1-3H3,(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-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate?
[(1S,2R,4S,6S,10S)-7-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate has a molecular weight of 352.43 g/mol, XLogP of 2.07, 7 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-(hexylcarbamoyl)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl] N-methylcarbamate is sourced from PubChem (CID 54354546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).