[(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

C24H33NO5 — CID 124867506

IUPAC[(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
SMILESCCCCNC(=O)OC[C@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C24H33NO5/c1-5-6-9-25-23(26)28-13-24-12-27-22(21(17(24)4)15(2)10-16(24)3)18-7-8-19-20(11-18)30-14-29-19/h7-8,10-11,16-17,21-22H,5-6,9,12-14H2,1-4H3,(H,25,26)/t16-,17-,21+,22-,24-/m1/s1
InChIKeyIIOVNYVUSZTJQU-MGALZLMNSA-N
MW415.53 g/mol
LogP4.85
Rot. Bonds6

About [(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

[(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 (PubChem CID 124867506) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124867506
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name[(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
SMILESCCCCNC(=O)OC[C@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C24H33NO5/c1-5-6-9-25-23(26)28-13-24-12-27-22(21(17(24)4)15(2)10-16(24)3)18-7-8-19-20(11-18)30-14-29-19/h7-8,10-11,16-17,21-22H,5-6,9,12-14H2,1-4H3,(H,25,26)/t16-,17-,21+,22-,24-/m1/s1
InChIKeyIIOVNYVUSZTJQU-MGALZLMNSA-N
XLogP4.85
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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,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
[(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
[(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
[(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,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
[(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,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 18397682

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCNC(=O)OC[C@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C.
What is the InChIKey of [(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?
The InChIKey is IIOVNYVUSZTJQU-MGALZLMNSA-N. The full InChI is InChI=1S/C24H33NO5/c1-5-6-9-25-23(26)28-13-24-12-27-22(21(17(24)4)15(2)10-16(24)3)18-7-8-19-20(11-18)30-14-29-19/h7-8,10-11,16-17,21-22H,5-6,9,12-14H2,1-4H3,(H,25,26)/t16-,17-,21+,22-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124867506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).