(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione

C19H22F2O6 — CID 134578787

IUPAC(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
SMILESCOC1=CC(=O)C2=C(/C=C/C[C@H](O)[C@H](O)C/C=C/C[C@H](C)OC2=O)C1(F)F
InChIInChI=1S/C19H22F2O6/c1-11-6-3-4-8-13(22)14(23)9-5-7-12-17(18(25)27-11)15(24)10-16(26-2)19(12,20)21/h3-5,7,10-11,13-14,22-23H,6,8-9H2,1-2H3/b4-3+,7-5+/t11-,13+,14-/m0/s1
InChIKeyUMWVVWYMHIGVDV-DIRUJHMMSA-N
MW384.38 g/mol
LogP1.98
Rot. Bonds1

About (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione

(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione (PubChem CID 134578787) has the molecular formula C19H22F2O6 and a molecular weight of 384.38 g/mol. Its IUPAC name is (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione.

Molecular Properties

Compound Name(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
PubChem CID134578787
Molecular FormulaC19H22F2O6
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Name(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
SMILESCOC1=CC(=O)C2=C(/C=C/C[C@H](O)[C@H](O)C/C=C/C[C@H](C)OC2=O)C1(F)F
InChIInChI=1S/C19H22F2O6/c1-11-6-3-4-8-13(22)14(23)9-5-7-12-17(18(25)27-11)15(24)10-16(26-2)19(12,20)21/h3-5,7,10-11,13-14,22-23H,6,8-9H2,1-2H3/b4-3+,7-5+/t11-,13+,14-/m0/s1
InChIKeyUMWVVWYMHIGVDV-DIRUJHMMSA-N
XLogP1.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione?
The IUPAC name of (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione (CID 134578787) is (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione.
What is the SMILES notation for (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione?
The canonical SMILES for (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione is COC1=CC(=O)C2=C(/C=C/C[C@H](O)[C@H](O)C/C=C/C[C@H](C)OC2=O)C1(F)F.
What is the InChIKey of (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione?
The InChIKey is UMWVVWYMHIGVDV-DIRUJHMMSA-N. The full InChI is InChI=1S/C19H22F2O6/c1-11-6-3-4-8-13(22)14(23)9-5-7-12-17(18(25)27-11)15(24)10-16(26-2)19(12,20)21/h3-5,7,10-11,13-14,22-23H,6,8-9H2,1-2H3/b4-3+,7-5+/t11-,13+,14-/m0/s1.
What are the key properties of (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione?
(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione has a molecular weight of 384.38 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione is sourced from PubChem (CID 134578787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).