(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

C19H22F2O8 — CID 145199532

IUPAC(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
SMILESCOC1=CC(=O)C2=C([C@H](C)OC[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O)C1(F)F
InChIInChI=1S/C19H22F2O8/c1-9-5-4-6-11(22)17(25)13(24)8-28-10(2)16-15(18(26)29-9)12(23)7-14(27-3)19(16,20)21/h4,6-7,9-10,13,17,24-25H,5,8H2,1-3H3/b6-4+/t9-,10-,13-,17+/m0/s1
InChIKeyRZJJYHYJOCWMSE-XKXYYSLLSA-N
MW416.37 g/mol
LogP0.62
Rot. Bonds1

About (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

(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 (PubChem CID 145199532) has the molecular formula C19H22F2O8 and a molecular weight of 416.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145199532
Molecular FormulaC19H22F2O8
Molecular Weight416.37 g/mol
Exact Mass416.13
IUPAC Name(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
SMILESCOC1=CC(=O)C2=C([C@H](C)OC[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O)C1(F)F
InChIInChI=1S/C19H22F2O8/c1-9-5-4-6-11(22)17(25)13(24)8-28-10(2)16-15(18(26)29-9)12(23)7-14(27-3)19(16,20)21/h4,6-7,9-10,13,17,24-25H,5,8H2,1-3H3/b6-4+/t9-,10-,13-,17+/m0/s1
InChIKeyRZJJYHYJOCWMSE-XKXYYSLLSA-N
XLogP0.62
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC(=O)C2=C([C@H](C)OC[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,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?
The InChIKey is RZJJYHYJOCWMSE-XKXYYSLLSA-N. The full InChI is InChI=1S/C19H22F2O8/c1-9-5-4-6-11(22)17(25)13(24)8-28-10(2)16-15(18(26)29-9)12(23)7-14(27-3)19(16,20)21/h4,6-7,9-10,13,17,24-25H,5,8H2,1-3H3/b6-4+/t9-,10-,13-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.37 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145199532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).