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

C19H21ClO4 — CID 6476027

IUPAC(7R)-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-GFYBKASGSA-N
MW348.83 g/mol
LogP3.73
Rot. Bonds4

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

(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione (PubChem CID 6476027) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione.

Molecular Properties

Compound Name(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione
PubChem CID6476027
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name(7R)-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-GFYBKASGSA-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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Related Compounds

Sclerotiorin
CID 6436015
Chaetomugilin I
CID 44250025
Chaetomugilin P
CID 53358091
Chaetomugilin R
CID 53358200
11-Epi-Chaetomugilin I
CID 53358201
6H-2-Benzopyran-6-one, 5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7,8-dihydro-7,8-dihydroxy-7-methyl
CID 6451017
Epi-isochromophilone II
CID 11661102
Isochromophilone III
CID 6450548
[5-chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate
CID 12315418
7-epi-Sclerotiorin
CID 40517364
Isochromophilone IIa
CID 6438450
Chaetoviridin E
CID 25108108

Frequently Asked Questions

What is the IUPAC name of (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
The IUPAC name of (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione (CID 6476027) is (7R)-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 (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
The canonical SMILES for (7R)-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 (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
The InChIKey is SBUBEONHXLXYBK-GFYBKASGSA-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 (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione?
(7R)-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 (7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione is sourced from PubChem (CID 6476027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).