4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione

C13H12O4S — CID 621994

IUPAC4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione
SMILESCc1cc2c(c3sc(=O)oc13)C(C)(C)CC(=O)O2
InChIInChI=1S/C13H12O4S/c1-6-4-7-9(11-10(6)17-12(15)18-11)13(2,3)5-8(14)16-7/h4H,5H2,1-3H3
InChIKeyCJWVUMPRGBBGTH-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.75
Rot. Bonds

About 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione

4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione (PubChem CID 621994) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione.

Molecular Properties

Compound Name4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione
PubChem CID621994
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione
SMILESCc1cc2c(c3sc(=O)oc13)C(C)(C)CC(=O)O2
InChIInChI=1S/C13H12O4S/c1-6-4-7-9(11-10(6)17-12(15)18-11)13(2,3)5-8(14)16-7/h4H,5H2,1-3H3
InChIKeyCJWVUMPRGBBGTH-UHFFFAOYSA-N
XLogP2.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4,4,7-trimethyl-3H-chromen-2-one
CID 168825992
4,4,5,8-tetramethyl-3H-chromen-2-one
CID 605053
methyl 7-hydroxy-4,4-dimethyl-2-oxo-3H-chromene-5-carboxylate
CID 125426178
7-bromo-4,4,5-trimethyl-3H-chromen-2-one;ethane;methyl 3-methylbut-2-enoate
CID 172621078
6,10,11-trihydroxy-1,1-dimethyl-2H-pyrano[2,3-c]xanthene-3,7-dione
CID 78319183
2-methylbut-2-enoic acid;4,4,5,8-tetramethyl-3H-chromen-2-one
CID 174920097
5-hydroxy-4-methyl-1,3-benzoxathiol-2-one
CID 56736952
3,3,7,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 82230897
9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1043326
3,3,4,6-tetramethyl-1-benzofuran-2-one
CID 600383
3,3,4,6-tetramethyl-2H-inden-1-one
CID 599679
6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 59672291

Frequently Asked Questions

What is the IUPAC name of 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione?
The IUPAC name of 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione (CID 621994) is 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione.
What is the SMILES notation for 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione?
The canonical SMILES for 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione is Cc1cc2c(c3sc(=O)oc13)C(C)(C)CC(=O)O2.
What is the InChIKey of 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione?
The InChIKey is CJWVUMPRGBBGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-6-4-7-9(11-10(6)17-12(15)18-11)13(2,3)5-8(14)16-7/h4H,5H2,1-3H3.
What are the key properties of 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione?
4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione has a molecular weight of 264.30 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,9-trimethyl-8H-[1,3]oxathiolo[4,5-f]chromene-2,7-dione is sourced from PubChem (CID 621994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).