(3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate

C19H18O5 — CID 3085009

IUPAC(3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
SMILESCC=CC=CC=CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C19H18O5/c1-4-5-6-7-8-9-15-10-14-11-17(21)19(3,24-13(2)20)18(22)16(14)12-23-15/h4-12H,1-3H3
InChIKeyXZRLZOCMYBKPHR-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.87
Rot. Bonds4

About (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate

(3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate (PubChem CID 3085009) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate.

Molecular Properties

Compound Name(3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
PubChem CID3085009
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
SMILESCC=CC=CC=CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C19H18O5/c1-4-5-6-7-8-9-15-10-14-11-17(21)19(3,24-13(2)20)18(22)16(14)12-23-15/h4-12H,1-3H3
InChIKeyXZRLZOCMYBKPHR-UHFFFAOYSA-N
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sclerotiorin
CID 6436015
Monascorubrin
CID 12118084
Rubropunctatin
CID 6452445
[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
Trichoflectin
CID 6442235
(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate
CID 16745542
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745662
(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759445
(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759454
Methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate
CID 16759468
(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
CID 155535576

Frequently Asked Questions

What is the IUPAC name of (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
The IUPAC name of (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate (CID 3085009) is (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate.
What is the SMILES notation for (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
The canonical SMILES for (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate is CC=CC=CC=CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1.
What is the InChIKey of (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
The InChIKey is XZRLZOCMYBKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-4-5-6-7-8-9-15-10-14-11-17(21)19(3,24-13(2)20)18(22)16(14)12-23-15/h4-12H,1-3H3.
What are the key properties of (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate?
(3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate has a molecular weight of 326.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate is sourced from PubChem (CID 3085009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).