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

C20H22F2O7 — CID 58750273

IUPAC(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C20H22F2O7/c1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2/h3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3/b4-3+,7-6-/t10-,11+,14?,18?/m1/s1
InChIKeyZBPAVPIMVBPZDW-MNMHFYSRSA-N
MW412.39 g/mol
LogP2.44
Rot. Bonds2

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

(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58750273) has the molecular formula C20H22F2O7 and a molecular weight of 412.39 g/mol. Its IUPAC name is (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58750273
Molecular FormulaC20H22F2O7
Molecular Weight412.39 g/mol
Exact Mass412.13
IUPAC Name(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C20H22F2O7/c1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2/h3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3/b4-3+,7-6-/t10-,11+,14?,18?/m1/s1
InChIKeyZBPAVPIMVBPZDW-MNMHFYSRSA-N
XLogP2.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-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,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58750273) is (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-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,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1/C=C\C(=O)C(O)C(O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is ZBPAVPIMVBPZDW-MNMHFYSRSA-N. The full InChI is InChI=1S/C20H22F2O7/c1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2/h3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3/b4-3+,7-6-/t10-,11+,14?,18?/m1/s1.
What are the key properties of (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 412.39 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58750273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).