(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate

C22H24O7 — CID 10453592

IUPAC(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3cc(C)c(=O)oc23)OC1(C)C
InChIInChI=1S/C22H24O7/c1-7-11(2)20(24)28-19-18(26-13(4)23)16-15(29-22(19,5)6)9-8-14-10-12(3)21(25)27-17(14)16/h7-10,18-19H,1-6H3/b11-7-
InChIKeyLGKHTHDFBCHAJU-XFFZJAGNSA-N
MW400.43 g/mol
LogP3.75
Rot. Bonds3

About (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate

(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate (PubChem CID 10453592) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate
PubChem CID10453592
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3cc(C)c(=O)oc23)OC1(C)C
InChIInChI=1S/C22H24O7/c1-7-11(2)20(24)28-19-18(26-13(4)23)16-15(29-22(19,5)6)9-8-14-10-12(3)21(25)27-17(14)16/h7-10,18-19H,1-6H3/b11-7-
InChIKeyLGKHTHDFBCHAJU-XFFZJAGNSA-N
XLogP3.75
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.75
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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Launch Full Analysis

Related Compounds

[(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
[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,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
[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
[(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
[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 162923280
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
CID 10022049
[(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
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162952552
[(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

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate?
The IUPAC name of (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate (CID 10453592) is (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate?
The canonical SMILES for (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1C(OC(C)=O)c2c(ccc3cc(C)c(=O)oc23)OC1(C)C.
What is the InChIKey of (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate?
The InChIKey is LGKHTHDFBCHAJU-XFFZJAGNSA-N. The full InChI is InChI=1S/C22H24O7/c1-7-11(2)20(24)28-19-18(26-13(4)23)16-15(29-22(19,5)6)9-8-14-10-12(3)21(25)27-17(14)16/h7-10,18-19H,1-6H3/b11-7-.
What are the key properties of (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate?
(10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate has a molecular weight of 400.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-3,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10453592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).