16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C15H11FO6 — CID 12578864

IUPAC16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCC12C3C=C(F)C(C4C(=O)OC(=O)C43)C1C1C(=O)OC(=O)C12
InChIInChI=1S/C15H11FO6/c1-15-3-2-4(16)6(7-5(3)11(17)21-12(7)18)9(15)8-10(15)14(20)22-13(8)19/h2-3,5-10H,1H3
InChIKeyQFQSGMBOXAGENP-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.37
Rot. Bonds

About 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 12578864) has the molecular formula C15H11FO6 and a molecular weight of 306.25 g/mol. Its IUPAC name is 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID12578864
Molecular FormulaC15H11FO6
Molecular Weight306.25 g/mol
Exact Mass306.05
IUPAC Name16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCC12C3C=C(F)C(C4C(=O)OC(=O)C43)C1C1C(=O)OC(=O)C12
InChIInChI=1S/C15H11FO6/c1-15-3-2-4(16)6(7-5(3)11(17)21-12(7)18)9(15)8-10(15)14(20)22-13(8)19/h2-3,5-10H,1H3
InChIKeyQFQSGMBOXAGENP-UHFFFAOYSA-N
XLogP0.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 12578864) is 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is CC12C3C=C(F)C(C4C(=O)OC(=O)C43)C1C1C(=O)OC(=O)C12.
What is the InChIKey of 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is QFQSGMBOXAGENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO6/c1-15-3-2-4(16)6(7-5(3)11(17)21-12(7)18)9(15)8-10(15)14(20)22-13(8)19/h2-3,5-10H,1H3.
What are the key properties of 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 306.25 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-2-methyl-5,12-dioxapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 12578864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).