4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate

C19H20O8 — CID 16745661

IUPAC4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1
InChIInChI=1S/C19H20O8/c1-19(27-17(22)7-6-16(21)25-3)15(20)10-12-9-13(5-4-8-24-2)26-11-14(12)18(19)23/h4-5,9-11H,6-8H2,1-3H3/b5-4+
InChIKeyWYRVXUZELYCAMB-SNAWJCMRSA-N
MW376.36 g/mol
LogP1.32
Rot. Bonds7

About 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate

4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate (PubChem CID 16745661) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate
PubChem CID16745661
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate
SMILESCOC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1
InChIInChI=1S/C19H20O8/c1-19(27-17(22)7-6-16(21)25-3)15(20)10-12-9-13(5-4-8-24-2)26-11-14(12)18(19)23/h4-5,9-11H,6-8H2,1-3H3/b5-4+
InChIKeyWYRVXUZELYCAMB-SNAWJCMRSA-N
XLogP1.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate (CID 16745661) is 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate is COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1.
What is the InChIKey of 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate?
The InChIKey is WYRVXUZELYCAMB-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H20O8/c1-19(27-17(22)7-6-16(21)25-3)15(20)10-12-9-13(5-4-8-24-2)26-11-14(12)18(19)23/h4-5,9-11H,6-8H2,1-3H3/b5-4+.
What are the key properties of 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate?
4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate has a molecular weight of 376.36 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 1-O-methyl butanedioate is sourced from PubChem (CID 16745661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).