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

C19H31NO3 — CID 98134018

IUPAC[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
SMILESC=C[C@@H]1OC[C@]2(COC(=O)NCCCC)[C@H](C)[C@@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C19H31NO3/c1-6-8-9-20-18(21)23-12-19-11-22-16(7-2)17(15(19)5)13(3)10-14(19)4/h7,10,14-17H,2,6,8-9,11-12H2,1,3-5H3,(H,20,21)/t14-,15+,16-,17-,19+/m0/s1
InChIKeyMYEOCWYJLVOICZ-CNMWIUBYSA-N
MW321.46 g/mol
LogP3.93
Rot. Bonds6

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

[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate (PubChem CID 98134018) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate.

Molecular Properties

Compound Name[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
PubChem CID98134018
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
SMILESC=C[C@@H]1OC[C@]2(COC(=O)NCCCC)[C@H](C)[C@@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C19H31NO3/c1-6-8-9-20-18(21)23-12-19-11-22-16(7-2)17(15(19)5)13(3)10-14(19)4/h7,10,14-17H,2,6,8-9,11-12H2,1,3-5H3,(H,20,21)/t14-,15+,16-,17-,19+/m0/s1
InChIKeyMYEOCWYJLVOICZ-CNMWIUBYSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-butylcarbamate
CID 3707716
[(1R,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 11872237
[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
CID 98134037
[(1R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 18397701
[(1R,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867458
[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867914
[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
CID 25421607
[(1S,4S,5S,8S,9S)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6955037
[(1S,4S,5S,8R,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6544665
[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 18397702
[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 7075403
[(1S,4S,5R,8S,9R)-6,8,9-trimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7078227

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
The IUPAC name of [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate (CID 98134018) is [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate.
What is the SMILES notation for [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
The canonical SMILES for [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate is C=C[C@@H]1OC[C@]2(COC(=O)NCCCC)[C@H](C)[C@@H]1C(C)=C[C@@H]2C.
What is the InChIKey of [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
The InChIKey is MYEOCWYJLVOICZ-CNMWIUBYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-6-8-9-20-18(21)23-12-19-11-22-16(7-2)17(15(19)5)13(3)10-14(19)4/h7,10,14-17H,2,6,8-9,11-12H2,1,3-5H3,(H,20,21)/t14-,15+,16-,17-,19+/m0/s1.
What are the key properties of [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate has a molecular weight of 321.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate is sourced from PubChem (CID 98134018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).