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

C20H21F3O7 — CID 58750184

IUPAC(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)/C=C/CC(O)C(O)C(=O)/C=C\C(C(F)(F)F)C(C)OC2=O
InChIInChI=1S/C20H21F3O7/c1-10-13(20(21,22)23)6-7-15(25)18(27)14(24)5-3-4-11-8-12(29-2)9-16(26)17(11)19(28)30-10/h3-4,6-10,13-14,18,24,26-27H,5H2,1-2H3/b4-3+,7-6-
InChIKeyPPFKLOCZDBJYJO-FDTUMDBZSA-N
MW430.38 g/mol
LogP2.39
Rot. Bonds1

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

(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58750184) has the molecular formula C20H21F3O7 and a molecular weight of 430.38 g/mol. Its IUPAC name is (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58750184
Molecular FormulaC20H21F3O7
Molecular Weight430.38 g/mol
Exact Mass430.12
IUPAC Name(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)/C=C/CC(O)C(O)C(=O)/C=C\C(C(F)(F)F)C(C)OC2=O
InChIInChI=1S/C20H21F3O7/c1-10-13(20(21,22)23)6-7-15(25)18(27)14(24)5-3-4-11-8-12(29-2)9-16(26)17(11)19(28)30-10/h3-4,6-10,13-14,18,24,26-27H,5H2,1-2H3/b4-3+,7-6-
InChIKeyPPFKLOCZDBJYJO-FDTUMDBZSA-N
XLogP2.39
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-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 (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58750184) is (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is COc1cc(O)c2c(c1)/C=C/CC(O)C(O)C(=O)/C=C\C(C(F)(F)F)C(C)OC2=O.
What is the InChIKey of (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is PPFKLOCZDBJYJO-FDTUMDBZSA-N. The full InChI is InChI=1S/C20H21F3O7/c1-10-13(20(21,22)23)6-7-15(25)18(27)14(24)5-3-4-11-8-12(29-2)9-16(26)17(11)19(28)30-10/h3-4,6-10,13-14,18,24,26-27H,5H2,1-2H3/b4-3+,7-6-.
What are the key properties of (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 430.38 g/mol, XLogP of 2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58750184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).