[(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

C26H35NO5 — CID 25421375

IUPAC[(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
SMILESCC1=C[C@@H](C)[C@]2(COC(=O)NC3CCCCC3)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C
InChIInChI=1S/C26H35NO5/c1-16-11-17(2)26(14-30-25(28)27-20-7-5-4-6-8-20)13-29-24(23(16)18(26)3)19-9-10-21-22(12-19)32-15-31-21/h9-12,17-18,20,23-24H,4-8,13-15H2,1-3H3,(H,27,28)/t17-,18-,23-,24-,26-/m1/s1
InChIKeyOLBNGLBVDWDALE-IOZXGLFCSA-N
MW441.57 g/mol
LogP5.38
Rot. Bonds4

About [(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

[(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 (PubChem CID 25421375) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25421375
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name[(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
SMILESCC1=C[C@@H](C)[C@]2(COC(=O)NC3CCCCC3)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C
InChIInChI=1S/C26H35NO5/c1-16-11-17(2)26(14-30-25(28)27-20-7-5-4-6-8-20)13-29-24(23(16)18(26)3)19-9-10-21-22(12-19)32-15-31-21/h9-12,17-18,20,23-24H,4-8,13-15H2,1-3H3,(H,27,28)/t17-,18-,23-,24-,26-/m1/s1
InChIKeyOLBNGLBVDWDALE-IOZXGLFCSA-N
XLogP5.38
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1R,4S,5R,8R,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 124867506
[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,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
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-cyclohexylcarbamate
CID 3842529
[(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
[(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
[(1R,4S,5S,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 11870655
[(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
[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 928754
[(1S,4R,5R,8R,9R)-4-(4-acetyloxy-3-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7078972
[(1R,4S,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11872757

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C[C@@H](C)[C@]2(COC(=O)NC3CCCCC3)CO[C@H](c3ccc4c(c3)OCO4)[C@H]1[C@H]2C.
What is the InChIKey of [(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?
The InChIKey is OLBNGLBVDWDALE-IOZXGLFCSA-N. The full InChI is InChI=1S/C26H35NO5/c1-16-11-17(2)26(14-30-25(28)27-20-7-5-4-6-8-20)13-29-24(23(16)18(26)3)19-9-10-21-22(12-19)32-15-31-21/h9-12,17-18,20,23-24H,4-8,13-15H2,1-3H3,(H,27,28)/t17-,18-,23-,24-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.57 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25421375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).