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

C22H37NO3 — CID 98656621

IUPAC[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
SMILESCCC[C@@H]1OC[C@]2(COC(=O)NC3CCCCC3)[C@H](C)[C@@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C22H37NO3/c1-5-9-19-20-15(2)12-16(3)22(13-25-19,17(20)4)14-26-21(24)23-18-10-7-6-8-11-18/h12,16-20H,5-11,13-14H2,1-4H3,(H,23,24)/t16-,17+,19-,20-,22+/m0/s1
InChIKeyVBWAQBZDGGCZAO-SRVURFJDSA-N
MW363.54 g/mol
LogP5.08
Rot. Bonds5

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

[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate (PubChem CID 98656621) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
PubChem CID98656621
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
SMILESCCC[C@@H]1OC[C@]2(COC(=O)NC3CCCCC3)[C@H](C)[C@@H]1C(C)=C[C@@H]2C
InChIInChI=1S/C22H37NO3/c1-5-9-19-20-15(2)12-16(3)22(13-25-19,17(20)4)14-26-21(24)23-18-10-7-6-8-11-18/h12,16-20H,5-11,13-14H2,1-4H3,(H,23,24)/t16-,17+,19-,20-,22+/m0/s1
InChIKeyVBWAQBZDGGCZAO-SRVURFJDSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-cyclohexylcarbamate
CID 3842529
[4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 3741841
[(1R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 18397682
[(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,4S,5S,8R,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 25421375
[(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,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958
[(1R,4R,5S,8R,9S)-6,8,9-trimethyl-4-(piperidin-1-ylmethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7074718
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 1212111
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 98121032
[(1R,4R,5R,8R,9S)-4-(4-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 99642716

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
The IUPAC name of [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate (CID 98656621) is [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate.
What is the SMILES notation for [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
The canonical SMILES for [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate is CCC[C@@H]1OC[C@]2(COC(=O)NC3CCCCC3)[C@H](C)[C@@H]1C(C)=C[C@@H]2C.
What is the InChIKey of [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
The InChIKey is VBWAQBZDGGCZAO-SRVURFJDSA-N. The full InChI is InChI=1S/C22H37NO3/c1-5-9-19-20-15(2)12-16(3)22(13-25-19,17(20)4)14-26-21(24)23-18-10-7-6-8-11-18/h12,16-20H,5-11,13-14H2,1-4H3,(H,23,24)/t16-,17+,19-,20-,22+/m0/s1.
What are the key properties of [(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate?
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate has a molecular weight of 363.54 g/mol, XLogP of 5.08, 5 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)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 98656621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).