propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

C15H13FO6 — CID 155534761

IUPACpropan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCC(C)OC(=O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1
InChIInChI=1S/C15H13FO6/c1-6(2)22-15(21)8-3-7-4-9(16)12(18)14(20)11(7)13(19)10(17)5-8/h3-6,18,20H,1-2H3,(H,17,19)
InChIKeySRLJPPCSRBEALM-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.02
Rot. Bonds2

About propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (PubChem CID 155534761) has the molecular formula C15H13FO6 and a molecular weight of 308.26 g/mol. Its IUPAC name is propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
PubChem CID155534761
Molecular FormulaC15H13FO6
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Namepropan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCC(C)OC(=O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1
InChIInChI=1S/C15H13FO6/c1-6(2)22-15(21)8-3-7-4-9(16)12(18)14(20)11(7)13(19)10(17)5-8/h3-6,18,20H,1-2H3,(H,17,19)
InChIKeySRLJPPCSRBEALM-UHFFFAOYSA-N
XLogP2.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (CID 155534761) is propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is CC(C)OC(=O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1.
What is the InChIKey of propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is SRLJPPCSRBEALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO6/c1-6(2)22-15(21)8-3-7-4-9(16)12(18)14(20)11(7)13(19)10(17)5-8/h3-6,18,20H,1-2H3,(H,17,19).
What are the key properties of propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-fluoro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 155534761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).