(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C20H23FO7 — CID 59467025

IUPAC(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@](C)(F)[C@H](C)OC2=O
InChIInChI=1S/C20H23FO7/c1-11-20(2,21)8-7-15(23)18(25)14(22)6-4-5-12-9-13(27-3)10-16(24)17(12)19(26)28-11/h4-5,7-11,14,18,22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,14-,18-,20-/m0/s1
InChIKeyYFTQEGWLTGVHEH-OUJKKRKASA-N
MW394.40 g/mol
LogP1.94
Rot. Bonds1

About (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 59467025) has the molecular formula C20H23FO7 and a molecular weight of 394.40 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID59467025
Molecular FormulaC20H23FO7
Molecular Weight394.40 g/mol
Exact Mass394.14
IUPAC Name(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@](C)(F)[C@H](C)OC2=O
InChIInChI=1S/C20H23FO7/c1-11-20(2,21)8-7-15(23)18(25)14(22)6-4-5-12-9-13(27-3)10-16(24)17(12)19(26)28-11/h4-5,7-11,14,18,22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,14-,18-,20-/m0/s1
InChIKeyYFTQEGWLTGVHEH-OUJKKRKASA-N
XLogP1.94
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 59467025) is (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@](C)(F)[C@H](C)OC2=O.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is YFTQEGWLTGVHEH-OUJKKRKASA-N. The full InChI is InChI=1S/C20H23FO7/c1-11-20(2,21)8-7-15(23)18(25)14(22)6-4-5-12-9-13(27-3)10-16(24)17(12)19(26)28-11/h4-5,7-11,14,18,22,24-25H,6H2,1-3H3/b5-4+,8-7-/t11-,14-,18-,20-/m0/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 394.40 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E)-5-fluoro-9,10,18-trihydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 59467025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).