[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate

C21H22O6 — CID 10022049

IUPAC[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
SMILESC/C=C(/C)C(=O)C1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C21H22O6/c1-6-11(2)18(24)17-20(25-12(3)22)16-14(27-21(17,4)5)9-7-13-8-10-15(23)26-19(13)16/h6-10,17,20H,1-5H3/b11-6-
InChIKeyPUFUHMFEQZRTBN-WDZFZDKYSA-N
MW370.40 g/mol
LogP3.72
Rot. Bonds3

About [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate

[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate (PubChem CID 10022049) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate.

Molecular Properties

Compound Name[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
PubChem CID10022049
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate
SMILESC/C=C(/C)C(=O)C1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIInChI=1S/C21H22O6/c1-6-11(2)18(24)17-20(25-12(3)22)16-14(27-21(17,4)5)9-7-13-8-10-15(23)26-19(13)16/h6-10,17,20H,1-5H3/b11-6-
InChIKeyPUFUHMFEQZRTBN-WDZFZDKYSA-N
XLogP3.72
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[(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-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)-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-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
[(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
[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,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
[(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

Frequently Asked Questions

What is the IUPAC name of [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate?
The IUPAC name of [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate (CID 10022049) is [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate.
What is the SMILES notation for [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate?
The canonical SMILES for [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate is C/C=C(/C)C(=O)C1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C.
What is the InChIKey of [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate?
The InChIKey is PUFUHMFEQZRTBN-WDZFZDKYSA-N. The full InChI is InChI=1S/C21H22O6/c1-6-11(2)18(24)17-20(25-12(3)22)16-14(27-21(17,4)5)9-7-13-8-10-15(23)26-19(13)16/h6-10,17,20H,1-5H3/b11-6-.
What are the key properties of [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate?
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate has a molecular weight of 370.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate is sourced from PubChem (CID 10022049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).