methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate

C18H20O7 — CID 16759468

IUPACmethyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate
SMILESCCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O
InChIInChI=1S/C18H20O7/c1-4-15(20)25-18(2)14(19)9-11-8-12(6-5-7-16(21)23-3)24-10-13(11)17(18)22/h8-10H,4-7H2,1-3H3
InChIKeyJIYUIYHNIILRJI-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate

methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate (PubChem CID 16759468) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate
PubChem CID16759468
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Namemethyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate
SMILESCCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O
InChIInChI=1S/C18H20O7/c1-4-15(20)25-18(2)14(19)9-11-8-12(6-5-7-16(21)23-3)24-10-13(11)17(18)22/h8-10H,4-7H2,1-3H3
InChIKeyJIYUIYHNIILRJI-UHFFFAOYSA-N
XLogP1.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
CID 155560813
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
Chrysodine
CID 6450305
4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
CID 16759455
[3-(4-Methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745664
(5-Chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
CID 24867698
Azanigerone B
CID 122198270

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate?
The IUPAC name of methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate (CID 16759468) is methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate.
What is the SMILES notation for methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate?
The canonical SMILES for methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate is CCC(=O)OC1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O.
What is the InChIKey of methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate?
The InChIKey is JIYUIYHNIILRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-4-15(20)25-18(2)14(19)9-11-8-12(6-5-7-16(21)23-3)24-10-13(11)17(18)22/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate?
methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate has a molecular weight of 348.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate is sourced from PubChem (CID 16759468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).