4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate

C18H18O7 — CID 16759455

IUPAC4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIInChI=1S/C18H18O7/c1-18(25-16(21)6-5-15(20)23-2)14(19)8-11-7-13(10-3-4-10)24-9-12(11)17(18)22/h7-10H,3-6H2,1-2H3
InChIKeyHFOOFKXHVYPHNK-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.53
Rot. Bonds5

About 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate

4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate (PubChem CID 16759455) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
PubChem CID16759455
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIInChI=1S/C18H18O7/c1-18(25-16(21)6-5-15(20)23-2)14(19)8-11-7-13(10-3-4-10)24-9-12(11)17(18)22/h7-10H,3-6H2,1-2H3
InChIKeyHFOOFKXHVYPHNK-UHFFFAOYSA-N
XLogP1.53
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate (CID 16759455) is 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate is COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O.
What is the InChIKey of 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
The InChIKey is HFOOFKXHVYPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-18(25-16(21)6-5-15(20)23-2)14(19)8-11-7-13(10-3-4-10)24-9-12(11)17(18)22/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate has a molecular weight of 346.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate is sourced from PubChem (CID 16759455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).