(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

C19H24NO4- — CID 21481111

IUPAC(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
SMILESCC(C)=CCC/C(C)=C/CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O
InChIInChI=1S/C19H25NO4/c1-12(2)5-4-6-13(3)8-10-20-11-19-9-7-14(24-19)15(18(22)23)16(19)17(20)21/h5,7-9,14-16H,4,6,10-11H2,1-3H3,(H,22,23)/p-1/b13-8+/t14-,15-,16-,19+/m1/s1
InChIKeyQUOGRGMWDHAAQO-JRTXVWCJSA-M
MW330.40 g/mol
LogP1.21
Rot. Bonds6

About (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

(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 (PubChem CID 21481111) has the molecular formula C19H24NO4- and a molecular weight of 330.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21481111
Molecular FormulaC19H24NO4-
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(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
SMILESCC(C)=CCC/C(C)=C/CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O
InChIInChI=1S/C19H25NO4/c1-12(2)5-4-6-13(3)8-10-20-11-19-9-7-14(24-19)15(18(22)23)16(19)17(20)21/h5,7-9,14-16H,4,6,10-11H2,1-3H3,(H,22,23)/p-1/b13-8+/t14-,15-,16-,19+/m1/s1
InChIKeyQUOGRGMWDHAAQO-JRTXVWCJSA-M
XLogP1.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,5R,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-carboxylic acid
CID 6348254
3-(3,7-dimethylocta-2,6-dienyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 2909254
(1S,5R,6S,7S)-4-oxo-3-[(4E)-2,2,5,9-tetramethyldeca-4,8-dienyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390621
(1S,5S,6R,7R)-4-oxo-3-[(4Z)-2,2,5,9-tetramethyldeca-4,8-dienyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6875657
(1S,5R,6R,7S)-4-oxo-3-[(4E)-2,2,5,9-tetramethyldeca-4,8-dienyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390619
(1R,5S,6S,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11859334
(1S,5S,6S,7S)-3-[(2R)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390635
(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
(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,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11888434
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/CN1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O.
What is the InChIKey of (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?
The InChIKey is QUOGRGMWDHAAQO-JRTXVWCJSA-M. The full InChI is InChI=1S/C19H25NO4/c1-12(2)5-4-6-13(3)8-10-20-11-19-9-7-14(24-19)15(18(22)23)16(19)17(20)21/h5,7-9,14-16H,4,6,10-11H2,1-3H3,(H,22,23)/p-1/b13-8+/t14-,15-,16-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21481111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).