methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate

C19H20O7 — CID 85040553

IUPACmethyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
SMILESCCCC1OC(CC(=O)OC)C(O)C2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C19H20O7/c1-3-5-11-15-16(18(23)12(26-11)8-13(21)25-2)17(22)9-6-4-7-10(20)14(9)19(15)24/h4,6-7,11-12,18,20,23H,3,5,8H2,1-2H3
InChIKeyNBXPOHABGLVLNR-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate

methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate (PubChem CID 85040553) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
PubChem CID85040553
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Namemethyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate
SMILESCCCC1OC(CC(=O)OC)C(O)C2=C1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C19H20O7/c1-3-5-11-15-16(18(23)12(26-11)8-13(21)25-2)17(22)9-6-4-7-10(20)14(9)19(15)24/h4,6-7,11-12,18,20,23H,3,5,8H2,1-2H3
InChIKeyNBXPOHABGLVLNR-UHFFFAOYSA-N
XLogP1.56
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate with MolForge

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Related Compounds

methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 163056299
2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
methyl 2-[(1S,3S,3'R,4S,6'R)-3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetate
CID 24770477
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908
methyl 4-(3-bromo-5-hydroxy-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
CID 14786570
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101398505
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624507

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate?
The IUPAC name of methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate (CID 85040553) is methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate?
The canonical SMILES for methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate is CCCC1OC(CC(=O)OC)C(O)C2=C1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate?
The InChIKey is NBXPOHABGLVLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-3-5-11-15-16(18(23)12(26-11)8-13(21)25-2)17(22)9-6-4-7-10(20)14(9)19(15)24/h4,6-7,11-12,18,20,23H,3,5,8H2,1-2H3.
What are the key properties of methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate?
methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate has a molecular weight of 360.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate is sourced from PubChem (CID 85040553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).