(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

C19H25NO4 — CID 11899957

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-carboxylic acid
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)/t11-,12-,13-,14-,15-,16+,19-/m0/s1
InChIKeyAVEIOIMSQGNDBX-KWHRGYEBSA-N
MW331.41 g/mol
LogP2.09
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-carboxylic acid

(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 (PubChem CID 11899957) has the molecular formula C19H25NO4 and a molecular weight of 331.41 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-carboxylic acid.

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-carboxylic acid
PubChem CID11899957
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
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-carboxylic acid
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)/t11-,12-,13-,14-,15-,16+,19-/m0/s1
InChIKeyAVEIOIMSQGNDBX-KWHRGYEBSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-carboxylic acid with MolForge

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Related Compounds

(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
(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
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
(1S,5S,6R,7R)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888425
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1S,5S,6R,7S)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18557358
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1R,5R,6R,7R)-4-oxo-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124775888
(1S,5S,6S,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98135371
(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124677688
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444

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-carboxylic acid?
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-carboxylic acid (CID 11899957) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid 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-carboxylic acid?
The InChIKey is AVEIOIMSQGNDBX-KWHRGYEBSA-N. 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)/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-carboxylic acid?
(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 has a molecular weight of 331.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-carboxylic acid is sourced from PubChem (CID 11899957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).