(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide

C23H33Cl2NO5 — CID 101103130

IUPAC(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCCC(C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O)C=C(Cl)C(=O)[C@](Cl)([C@H]2O)[C@H]1O
InChIInChI=1S/C23H33Cl2NO5/c1-4-5-6-7-8-14(2)11-15(3)9-10-18(27)26-17-13-22(31)12-16(24)19(28)23(25,20(17)29)21(22)30/h9-12,14,17,20-21,29-31H,4-8,13H2,1-3H3,(H,26,27)/b10-9+,15-11+/t14?,17-,20-,21-,22-,23+/m0/s1
InChIKeyROUQFRRDALNYGD-YNDTVIGUSA-N
MW474.43 g/mol
LogP3.12
Rot. Bonds9

About (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide

(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide (PubChem CID 101103130) has the molecular formula C23H33Cl2NO5 and a molecular weight of 474.43 g/mol. Its IUPAC name is (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide
PubChem CID101103130
Molecular FormulaC23H33Cl2NO5
Molecular Weight474.43 g/mol
Exact Mass473.17
IUPAC Name(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCCC(C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O)C=C(Cl)C(=O)[C@](Cl)([C@H]2O)[C@H]1O
InChIInChI=1S/C23H33Cl2NO5/c1-4-5-6-7-8-14(2)11-15(3)9-10-18(27)26-17-13-22(31)12-16(24)19(28)23(25,20(17)29)21(22)30/h9-12,14,17,20-21,29-31H,4-8,13H2,1-3H3,(H,26,27)/b10-9+,15-11+/t14?,17-,20-,21-,22-,23+/m0/s1
InChIKeyROUQFRRDALNYGD-YNDTVIGUSA-N
XLogP3.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide (CID 101103130) is (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide is CCCCCCC(C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O)C=C(Cl)C(=O)[C@](Cl)([C@H]2O)[C@H]1O.
What is the InChIKey of (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide?
The InChIKey is ROUQFRRDALNYGD-YNDTVIGUSA-N. The full InChI is InChI=1S/C23H33Cl2NO5/c1-4-5-6-7-8-14(2)11-15(3)9-10-18(27)26-17-13-22(31)12-16(24)19(28)23(25,20(17)29)21(22)30/h9-12,14,17,20-21,29-31H,4-8,13H2,1-3H3,(H,26,27)/b10-9+,15-11+/t14?,17-,20-,21-,22-,23+/m0/s1.
What are the key properties of (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide?
(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide has a molecular weight of 474.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide is sourced from PubChem (CID 101103130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).