(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione

C19H22F2O7 — CID 122194136

IUPAC(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione
SMILESCOC1=CC(O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F
InChIInChI=1S/C19H22F2O7/c1-10-5-3-7-12(22)17(25)13(23)8-4-6-11-16(18(26)28-10)14(24)9-15(27-2)19(11,20)21/h3-4,6-7,9-10,13-14,17,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,14?,17+/m0/s1
InChIKeyMGYLTQDOBWOTOH-RDCIWMMBSA-N
MW400.37 g/mol
LogP0.95
Rot. Bonds1

About (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione

(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione (PubChem CID 122194136) has the molecular formula C19H22F2O7 and a molecular weight of 400.37 g/mol. Its IUPAC name is (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione
PubChem CID122194136
Molecular FormulaC19H22F2O7
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Name(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione
SMILESCOC1=CC(O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F
InChIInChI=1S/C19H22F2O7/c1-10-5-3-7-12(22)17(25)13(23)8-4-6-11-16(18(26)28-10)14(24)9-15(27-2)19(11,20)21/h3-4,6-7,9-10,13-14,17,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,14?,17+/m0/s1
InChIKeyMGYLTQDOBWOTOH-RDCIWMMBSA-N
XLogP0.95
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione with MolForge

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Related Compounds

(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8,18-trione
CID 124115672
(4S,6E,9S,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8,18-trione
CID 124115573
(4S,6E,8S,9S,10S,12E)-15,15-difluoro-8,9,10-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
CID 124115574
(4S,9S,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,16-triene-2,8,18-trione
CID 124115597
(4S,6Z,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
CID 134574762
(4S,6E,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
CID 134574763
(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
(4S,6E,8S,9R,10S,12E)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4,8-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,18-dione
CID 134574768
(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
(4S,6E,9S,10S,13S)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4,13-dimethyl-3,12-dioxabicyclo[12.4.0]octadeca-1(14),6,16-triene-2,8,18-trione
CID 145199532
(4S,6Z,9S,10S,12Z)-15,15-difluoro-9,10-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8,18-trione
CID 177667333
(4E,9E)-12-[(Z)-but-2-en-2-yl]-7,8-dihydroxy-3,9-dimethyl-1-oxacyclododeca-4,9-diene-2,6-dione
CID 118657499

Frequently Asked Questions

What is the IUPAC name of (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione?
The IUPAC name of (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione (CID 122194136) is (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione.
What is the SMILES notation for (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione?
The canonical SMILES for (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione is COC1=CC(O)C2=C(/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O)C1(F)F.
What is the InChIKey of (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione?
The InChIKey is MGYLTQDOBWOTOH-RDCIWMMBSA-N. The full InChI is InChI=1S/C19H22F2O7/c1-10-5-3-7-12(22)17(25)13(23)8-4-6-11-16(18(26)28-10)14(24)9-15(27-2)19(11,20)21/h3-4,6-7,9-10,13-14,17,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,14?,17+/m0/s1.
What are the key properties of (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione?
(4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione has a molecular weight of 400.37 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,9S,10S,12E)-15,15-difluoro-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,16-tetraene-2,8-dione is sourced from PubChem (CID 122194136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).