[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate

C23H24O7S — CID 71436985

IUPAC[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C23H24O7S/c1-6-13(2)22(26)29-21-20(28-17(25)11-12-31-5)18-15(30-23(21,3)4)9-7-14-8-10-16(24)27-19(14)18/h6-12,20-21H,1-5H3
InChIKeyVZCQZASXHFXLSM-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.30
Rot. Bonds5

About [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate

[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate (PubChem CID 71436985) has the molecular formula C23H24O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
PubChem CID71436985
Molecular FormulaC23H24O7S
Molecular Weight444.51 g/mol
Exact Mass444.12
IUPAC Name[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C23H24O7S/c1-6-13(2)22(26)29-21-20(28-17(25)11-12-31-5)18-15(30-23(21,3)4)9-7-14-8-10-16(24)27-19(14)18/h6-12,20-21H,1-5H3
InChIKeyVZCQZASXHFXLSM-UHFFFAOYSA-N
XLogP4.30
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
CID 154831639
[(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
CID 38347612
[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
CID 162971142
[(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
CID 1032882
[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 162923280
[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2S)-2-methylbutanoate
CID 93473961
[(9R,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
CID 1119130
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
CID 10022049
(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate
CID 10453592
[8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate
CID 123470921
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162952553
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162952554

Frequently Asked Questions

What is the IUPAC name of [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate?
The IUPAC name of [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate (CID 71436985) is [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate?
The canonical SMILES for [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C.
What is the InChIKey of [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate?
The InChIKey is VZCQZASXHFXLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7S/c1-6-13(2)22(26)29-21-20(28-17(25)11-12-31-5)18-15(30-23(21,3)4)9-7-14-8-10-16(24)27-19(14)18/h6-12,20-21H,1-5H3.
What are the key properties of [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate?
[8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate has a molecular weight of 444.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8-dimethyl-10-(3-methylsulfanylprop-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 71436985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).