(4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione

C20H24F2O6 — CID 134574767

IUPAC(4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione
SMILESC=C1CCC[C@H](C)OC(=O)C2=C(/C=C/C[C@H](O)[C@@H]1O)C(F)(F)C(OC)=CC2=O
InChIInChI=1S/C20H24F2O6/c1-11-6-4-7-12(2)28-19(26)17-13(8-5-9-14(23)18(11)25)20(21,22)16(27-3)10-15(17)24/h5,8,10,12,14,18,23,25H,1,4,6-7,9H2,2-3H3/b8-5+/t12-,14-,18+/m0/s1
InChIKeyBGQFANJYAPUGPE-RLHYAEDZSA-N
MW398.40 g/mol
LogP2.37
Rot. Bonds1

About (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione

(4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione (PubChem CID 134574767) has the molecular formula C20H24F2O6 and a molecular weight of 398.40 g/mol. Its IUPAC name is (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione.

Molecular Properties

Compound Name(4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione
PubChem CID134574767
Molecular FormulaC20H24F2O6
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name(4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione
SMILESC=C1CCC[C@H](C)OC(=O)C2=C(/C=C/C[C@H](O)[C@@H]1O)C(F)(F)C(OC)=CC2=O
InChIInChI=1S/C20H24F2O6/c1-11-6-4-7-12(2)28-19(26)17-13(8-5-9-14(23)18(11)25)20(21,22)16(27-3)10-15(17)24/h5,8,10,12,14,18,23,25H,1,4,6-7,9H2,2-3H3/b8-5+/t12-,14-,18+/m0/s1
InChIKeyBGQFANJYAPUGPE-RLHYAEDZSA-N
XLogP2.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.37
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,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione?
The IUPAC name of (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione (CID 134574767) is (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione.
What is the SMILES notation for (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione?
The canonical SMILES for (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione is C=C1CCC[C@H](C)OC(=O)C2=C(/C=C/C[C@H](O)[C@@H]1O)C(F)(F)C(OC)=CC2=O.
What is the InChIKey of (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione?
The InChIKey is BGQFANJYAPUGPE-RLHYAEDZSA-N. The full InChI is InChI=1S/C20H24F2O6/c1-11-6-4-7-12(2)28-19(26)17-13(8-5-9-14(23)18(11)25)20(21,22)16(27-3)10-15(17)24/h5,8,10,12,14,18,23,25H,1,4,6-7,9H2,2-3H3/b8-5+/t12-,14-,18+/m0/s1.
What are the key properties of (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione?
(4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione has a molecular weight of 398.40 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,18-dione is sourced from PubChem (CID 134574767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).