10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione

C17H16O4 — CID 162820827

IUPAC10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione
SMILESCCCC1OC(C)=Cc2cc3c(c(O)c21)C(=O)C=CC3=O
InChIInChI=1S/C17H16O4/c1-3-4-14-15-10(7-9(2)21-14)8-11-12(18)5-6-13(19)16(11)17(15)20/h5-8,14,20H,3-4H2,1-2H3
InChIKeyXSRXAOMSAQPHJV-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.56
Rot. Bonds2

About 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione

10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione (PubChem CID 162820827) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione.

Molecular Properties

Compound Name10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione
PubChem CID162820827
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione
SMILESCCCC1OC(C)=Cc2cc3c(c(O)c21)C(=O)C=CC3=O
InChIInChI=1S/C17H16O4/c1-3-4-14-15-10(7-9(2)21-14)8-11-12(18)5-6-13(19)16(11)17(15)20/h5-8,14,20H,3-4H2,1-2H3
InChIKeyXSRXAOMSAQPHJV-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

10-hydroxy-8-[(2S,4R,5S)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-7-(2-oxopropyl)-1-propyl-1H-benzo[g]isochromene-6,9-dione
CID 102450477
2-propylpyran-3,4-dione
CID 21397296
(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
CID 163061662
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
5,7-dihydroxynaphthalene-1,4-dione
CID 605368
methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate
CID 22296307
2-ethyl-6-hydroxy-1,3-dioxin-4-one
CID 121278242
5-chloro-4,6-dimethyl-2-propyl-1-benzofuran-3-one
CID 83048904
2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 23250201
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
6-fluoro-2-propyl-1-benzofuran-3-one
CID 83050185
5-chloro-2-propyl-1-benzofuran-3-one
CID 83049384

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione?
The IUPAC name of 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione (CID 162820827) is 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione.
What is the SMILES notation for 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione?
The canonical SMILES for 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione is CCCC1OC(C)=Cc2cc3c(c(O)c21)C(=O)C=CC3=O.
What is the InChIKey of 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione?
The InChIKey is XSRXAOMSAQPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-4-14-15-10(7-9(2)21-14)8-11-12(18)5-6-13(19)16(11)17(15)20/h5-8,14,20H,3-4H2,1-2H3.
What are the key properties of 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione?
10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione has a molecular weight of 284.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione is sourced from PubChem (CID 162820827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).