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

C21H22O6S — CID 123470921

IUPAC[8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate
SMILESCC=C(C)C(=O)SC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O
InChIInChI=1S/C21H22O6S/c1-6-11(2)20(24)28-18-16-14(27-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3
InChIKeyFWHWIEUQHGXKRQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.16
Rot. Bonds3

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

[8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate (PubChem CID 123470921) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate.

Molecular Properties

Compound Name[8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate
PubChem CID123470921
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name[8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate
SMILESCC=C(C)C(=O)SC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O
InChIInChI=1S/C21H22O6S/c1-6-11(2)20(24)28-18-16-14(27-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3
InChIKeyFWHWIEUQHGXKRQ-UHFFFAOYSA-N
XLogP4.16
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.16
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate?
The IUPAC name of [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate (CID 123470921) is [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate.
What is the SMILES notation for [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate?
The canonical SMILES for [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate is CC=C(C)C(=O)SC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O.
What is the InChIKey of [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate?
The InChIKey is FWHWIEUQHGXKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S/c1-6-11(2)20(24)28-18-16-14(27-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3.
What are the key properties of [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate?
[8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate has a molecular weight of 402.47 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8-dimethyl-10-(2-methylbut-2-enoylsulfanyl)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate is sourced from PubChem (CID 123470921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).