[(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate

C21H33NO3 — CID 928048

IUPAC[(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
SMILESC=C[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C21H33NO3/c1-5-18-19-14(2)11-15(3)21(12-24-18,16(19)4)13-25-20(23)22-17-9-7-6-8-10-17/h5,11,15-19H,1,6-10,12-13H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,21-/m1/s1
InChIKeyAETPGHAWXAGDBJ-BKRRIZPZSA-N
MW347.50 g/mol
LogP4.46
Rot. Bonds4

About [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate

[(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate (PubChem CID 928048) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
PubChem CID928048
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
SMILESC=C[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@@H]2C
InChIInChI=1S/C21H33NO3/c1-5-18-19-14(2)11-15(3)21(12-24-18,16(19)4)13-25-20(23)22-17-9-7-6-8-10-17/h5,11,15-19H,1,6-10,12-13H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,21-/m1/s1
InChIKeyAETPGHAWXAGDBJ-BKRRIZPZSA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
The IUPAC name of [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate (CID 928048) is [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate.
What is the SMILES notation for [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
The canonical SMILES for [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate is C=C[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@@H]2C.
What is the InChIKey of [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
The InChIKey is AETPGHAWXAGDBJ-BKRRIZPZSA-N. The full InChI is InChI=1S/C21H33NO3/c1-5-18-19-14(2)11-15(3)21(12-24-18,16(19)4)13-25-20(23)22-17-9-7-6-8-10-17/h5,11,15-19H,1,6-10,12-13H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,21-/m1/s1.
What are the key properties of [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
[(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate has a molecular weight of 347.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,8R,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 928048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).