(2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione

C20H22F2O7 — CID 134574765

IUPAC(2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione
SMILESC=C1/C=C/C[C@H](C)OC(=O)C2=C([C@H]3O[C@@H]3C[C@H](O)[C@@H]1O)C(F)(F)C(OC)=CC2=O
InChIInChI=1S/C20H22F2O7/c1-9-5-4-6-10(2)28-19(26)15-11(23)8-14(27-3)20(21,22)16(15)18-13(29-18)7-12(24)17(9)25/h4-5,8,10,12-13,17-18,24-25H,1,6-7H2,2-3H3/b5-4+/t10-,12-,13+,17+,18-/m0/s1
InChIKeyNWFUCHDNGMEWHH-MKPFEGKSSA-N
MW412.39 g/mol
LogP1.36
Rot. Bonds1

About (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione

(2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione (PubChem CID 134574765) has the molecular formula C20H22F2O7 and a molecular weight of 412.39 g/mol. Its IUPAC name is (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione.

Molecular Properties

Compound Name(2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione
PubChem CID134574765
Molecular FormulaC20H22F2O7
Molecular Weight412.39 g/mol
Exact Mass412.13
IUPAC Name(2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione
SMILESC=C1/C=C/C[C@H](C)OC(=O)C2=C([C@H]3O[C@@H]3C[C@H](O)[C@@H]1O)C(F)(F)C(OC)=CC2=O
InChIInChI=1S/C20H22F2O7/c1-9-5-4-6-10(2)28-19(26)15-11(23)8-14(27-3)20(21,22)16(15)18-13(29-18)7-12(24)17(9)25/h4-5,8,10,12-13,17-18,24-25H,1,6-7H2,2-3H3/b5-4+/t10-,12-,13+,17+,18-/m0/s1
InChIKeyNWFUCHDNGMEWHH-MKPFEGKSSA-N
XLogP1.36
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione?
The IUPAC name of (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione (CID 134574765) is (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione.
What is the SMILES notation for (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione?
The canonical SMILES for (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione is C=C1/C=C/C[C@H](C)OC(=O)C2=C([C@H]3O[C@@H]3C[C@H](O)[C@@H]1O)C(F)(F)C(OC)=CC2=O.
What is the InChIKey of (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione?
The InChIKey is NWFUCHDNGMEWHH-MKPFEGKSSA-N. The full InChI is InChI=1S/C20H22F2O7/c1-9-5-4-6-10(2)28-19(26)15-11(23)8-14(27-3)20(21,22)16(15)18-13(29-18)7-12(24)17(9)25/h4-5,8,10,12-13,17-18,24-25H,1,6-7H2,2-3H3/b5-4+/t10-,12-,13+,17+,18-/m0/s1.
What are the key properties of (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione?
(2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione has a molecular weight of 412.39 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S,7R,9E,12S)-19,19-difluoro-6,7-dihydroxy-18-methoxy-12-methyl-8-methylidene-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,17-triene-14,16-dione is sourced from PubChem (CID 134574765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).