(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H24NO4- — CID 11899956

IUPAC(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC1=C[C@H](C)[C@H](CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)[C@@H](C)C1
InChIInChI=1S/C19H25NO4/c1-10-6-11(2)13(12(3)7-10)8-20-9-19-5-4-14(24-19)15(18(22)23)16(19)17(20)21/h4-6,11-16H,7-9H2,1-3H3,(H,22,23)/p-1/t11-,12-,13-,14-,15-,16+,19-/m0/s1
InChIKeyAVEIOIMSQGNDBX-KWHRGYEBSA-M
MW330.40 g/mol
LogP0.76
Rot. Bonds3

About (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11899956) has the molecular formula C19H24NO4- and a molecular weight of 330.40 g/mol. Its IUPAC name is (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11899956
Molecular FormulaC19H24NO4-
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC1=C[C@H](C)[C@H](CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)[C@@H](C)C1
InChIInChI=1S/C19H25NO4/c1-10-6-11(2)13(12(3)7-10)8-20-9-19-5-4-14(24-19)15(18(22)23)16(19)17(20)21/h4-6,11-16H,7-9H2,1-3H3,(H,22,23)/p-1/t11-,12-,13-,14-,15-,16+,19-/m0/s1
InChIKeyAVEIOIMSQGNDBX-KWHRGYEBSA-M
XLogP0.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

(1R,5S,6R,7S)-4-oxo-3-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11899958
(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11899957
(1R,5S,6S,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 22851922
(1R,5S,6R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11863196
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1R,5R,6S,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11860500
(1S,5S,6R,7S)-3-[[4-(dimethylamino)phenyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308668
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953750
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157
(1S,5R,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11920322
(1R,5S,6S,7R)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21481111
(1S,5S,6R,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11888434

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11899956) is (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC1=C[C@H](C)[C@H](CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)[C@@H](C)C1.
What is the InChIKey of (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is AVEIOIMSQGNDBX-KWHRGYEBSA-M. The full InChI is InChI=1S/C19H25NO4/c1-10-6-11(2)13(12(3)7-10)8-20-9-19-5-4-14(24-19)15(18(22)23)16(19)17(20)21/h4-6,11-16H,7-9H2,1-3H3,(H,22,23)/p-1/t11-,12-,13-,14-,15-,16+,19-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 330.40 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-4-oxo-3-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11899956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).