methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

C23H26O7 — CID 143979914

IUPACmethyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC.C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC1C
InChIInChI=1S/C17H16O5.C6H10O2/c1-4-9(2)17(19)22-15-10(3)20-12-7-5-11-6-8-13(18)21-16(11)14(12)15;1-4-5(2)6(7)8-3/h4-8,10,15H,1-3H3;4H,1-3H3/b9-4-;5-4-/t10?,15-;/m0./s1
InChIKeyVVGVSOQLTQYGTK-JFBCPGSTSA-N
MW414.45 g/mol
LogP4.25
Rot. Bonds3

About methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate

methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 143979914) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID143979914
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Namemethyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC.C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC1C
InChIInChI=1S/C17H16O5.C6H10O2/c1-4-9(2)17(19)22-15-10(3)20-12-7-5-11-6-8-13(18)21-16(11)14(12)15;1-4-5(2)6(7)8-3/h4-8,10,15H,1-3H3;4H,1-3H3/b9-4-;5-4-/t10?,15-;/m0./s1
InChIKeyVVGVSOQLTQYGTK-JFBCPGSTSA-N
XLogP4.25
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate (CID 143979914) is methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC.C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC1C.
What is the InChIKey of methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is VVGVSOQLTQYGTK-JFBCPGSTSA-N. The full InChI is InChI=1S/C17H16O5.C6H10O2/c1-4-9(2)17(19)22-15-10(3)20-12-7-5-11-6-8-13(18)21-16(11)14(12)15;1-4-5(2)6(7)8-3/h4-8,10,15H,1-3H3;4H,1-3H3/b9-4-;5-4-/t10?,15-;/m0./s1.
What are the key properties of methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate?
methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 414.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methylbut-2-enoate;[(9R)-8-methyl-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 143979914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).