[4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate

C24H26O7 — CID 5367774

IUPAC[4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1C2=C(OC=CC2(C)C)c2ccc(=O)oc2C1OC(=O)C=C(C)C
InChIInChI=1S/C24H26O7/c1-7-14(4)23(27)31-21-18-19(28-11-10-24(18,5)6)15-8-9-16(25)29-20(15)22(21)30-17(26)12-13(2)3/h7-12,21-22H,1-6H3/b14-7+
InChIKeyJDICWCBCIXDFNQ-VGOFMYFVSA-N
MW426.47 g/mol
LogP4.36
Rot. Bonds4

About [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate

[4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate (PubChem CID 5367774) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate
PubChem CID5367774
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name[4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1C2=C(OC=CC2(C)C)c2ccc(=O)oc2C1OC(=O)C=C(C)C
InChIInChI=1S/C24H26O7/c1-7-14(4)23(27)31-21-18-19(28-11-10-24(18,5)6)15-8-9-16(25)29-20(15)22(21)30-17(26)12-13(2)3/h7-12,21-22H,1-6H3/b14-7+
InChIKeyJDICWCBCIXDFNQ-VGOFMYFVSA-N
XLogP4.36
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S,4aR,5S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 162904009
10-(1,1-Dimethylallyl)-5-methoxy-2,2-dimethyl-9a,10-dihydropyrano[3,2-g]chromen-8-one
CID 71588362
(6,6-Dimethyl-2-oxo-4-propyl-8,10b-dihydropyrano[2,3-f]chromen-9-yl) propanoate
CID 91367053
(6,6-Dimethyl-2-oxo-4-propyl-8,10b-dihydropyrano[2,3-f]chromen-9-yl) 2,2-dimethylpropanoate
CID 91461242
8,8-Dimethyl-2-oxo-2,8,9,10-tetrahydropyrano(2,3-f)chromene-9,10-diyl bis((Z)-2-methyl-2-butenoate)
CID 5367773
(9R-cis)-10-Ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-f)chromen-2(8H)-one
CID 91733155
(9R-trans)-10-Ethoxy-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano(2,3-f)chromen-2(8H)-one
CID 91735358
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] propanoate
CID 11740124
(3,4a,5-Trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl) propanoate
CID 21188192
2-[(2-Oxo-4a,8a-dihydrochromen-7-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 54427613
ethyl (Z)-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
CID 66899652
[(4aR,5R,6R,7S)-7-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 67623883

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate (CID 5367774) is [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1C2=C(OC=CC2(C)C)c2ccc(=O)oc2C1OC(=O)C=C(C)C.
What is the InChIKey of [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate?
The InChIKey is JDICWCBCIXDFNQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H26O7/c1-7-14(4)23(27)31-21-18-19(28-11-10-24(18,5)6)15-8-9-16(25)29-20(15)22(21)30-17(26)12-13(2)3/h7-12,21-22H,1-6H3/b14-7+.
What are the key properties of [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate?
[4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-6-(3-methylbut-2-enoyloxy)-8-oxo-5,6-dihydropyrano[2,3-h]chromen-5-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 5367774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).