(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one

C15H12F4O6 — CID 1403146

IUPAC(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one
SMILESCOc1c2c(c(OC)c3occc13)O[C@](O)(C(F)(F)C(F)F)CC2=O
InChIInChI=1S/C15H12F4O6/c1-22-9-6-3-4-24-10(6)12(23-2)11-8(9)7(20)5-14(21,25-11)15(18,19)13(16)17/h3-4,13,21H,5H2,1-2H3/t14-/m0/s1
InChIKeyKTXTWPVUDSUHEE-AWEZNQCLSA-N
MW364.25 g/mol
LogP3.00
Rot. Bonds4

About (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one

(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one (PubChem CID 1403146) has the molecular formula C15H12F4O6 and a molecular weight of 364.25 g/mol. Its IUPAC name is (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one.

Molecular Properties

Compound Name(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one
PubChem CID1403146
Molecular FormulaC15H12F4O6
Molecular Weight364.25 g/mol
Exact Mass364.06
IUPAC Name(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one
SMILESCOc1c2c(c(OC)c3occc13)O[C@](O)(C(F)(F)C(F)F)CC2=O
InChIInChI=1S/C15H12F4O6/c1-22-9-6-3-4-24-10(6)12(23-2)11-8(9)7(20)5-14(21,25-11)15(18,19)13(16)17/h3-4,13,21H,5H2,1-2H3/t14-/m0/s1
InChIKeyKTXTWPVUDSUHEE-AWEZNQCLSA-N
XLogP3.00
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one?
The IUPAC name of (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one (CID 1403146) is (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one.
What is the SMILES notation for (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one?
The canonical SMILES for (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one is COc1c2c(c(OC)c3occc13)O[C@](O)(C(F)(F)C(F)F)CC2=O.
What is the InChIKey of (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one?
The InChIKey is KTXTWPVUDSUHEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12F4O6/c1-22-9-6-3-4-24-10(6)12(23-2)11-8(9)7(20)5-14(21,25-11)15(18,19)13(16)17/h3-4,13,21H,5H2,1-2H3/t14-/m0/s1.
What are the key properties of (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one?
(7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one has a molecular weight of 364.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-4,9-dimethoxy-7-(1,1,2,2-tetrafluoroethyl)-6H-furo[3,2-g]chromen-5-one is sourced from PubChem (CID 1403146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).