(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione

C19H21ClO4 — CID 53243889

IUPAC(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)C(=O)C2=CO1
InChIInChI=1S/C19H21ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,23H,5H2,1-4H3/b7-6+,12-8+/t11-,19-/m0/s1
InChIKeySBUBEONHXLXYBK-ZFMXKZNFSA-N
MW348.83 g/mol
LogP3.73
Rot. Bonds4

About (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione

(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione (PubChem CID 53243889) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione.

Molecular Properties

Compound Name(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione
PubChem CID53243889
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)C(=O)C2=CO1
InChIInChI=1S/C19H21ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,23H,5H2,1-4H3/b7-6+,12-8+/t11-,19-/m0/s1
InChIKeySBUBEONHXLXYBK-ZFMXKZNFSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
The IUPAC name of (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione (CID 53243889) is (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione.
What is the SMILES notation for (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
The canonical SMILES for (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione is CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)C(=O)C2=CO1.
What is the InChIKey of (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
The InChIKey is SBUBEONHXLXYBK-ZFMXKZNFSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,23H,5H2,1-4H3/b7-6+,12-8+/t11-,19-/m0/s1.
What are the key properties of (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione has a molecular weight of 348.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione is sourced from PubChem (CID 53243889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).