[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H27F3O8 — CID 177432841

IUPAC[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1ccc2c(c1)O[C@H]1C[C@@H](OC)C[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@]1(OC)O2
InChIInChI=1S/C25H27F3O8/c1-30-16-10-11-18-19(12-16)34-20-13-17(31-2)14-21(24(20,33-4)36-18)35-22(29)23(32-3,25(26,27)28)15-8-6-5-7-9-15/h5-12,17,20-21H,13-14H2,1-4H3/t17-,20+,21-,23-,24-/m1/s1
InChIKeyNDNUMWPWIIXJEY-KKLXRVCVSA-N
MW512.48 g/mol
LogP4.00
Rot. Bonds7

About [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 177432841) has the molecular formula C25H27F3O8 and a molecular weight of 512.48 g/mol. Its IUPAC name is [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID177432841
Molecular FormulaC25H27F3O8
Molecular Weight512.48 g/mol
Exact Mass512.17
IUPAC Name[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOc1ccc2c(c1)O[C@H]1C[C@@H](OC)C[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@]1(OC)O2
InChIInChI=1S/C25H27F3O8/c1-30-16-10-11-18-19(12-16)34-20-13-17(31-2)14-21(24(20,33-4)36-18)35-22(29)23(32-3,25(26,27)28)15-8-6-5-7-9-15/h5-12,17,20-21H,13-14H2,1-4H3/t17-,20+,21-,23-,24-/m1/s1
InChIKeyNDNUMWPWIIXJEY-KKLXRVCVSA-N
XLogP4.00
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 177432841) is [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COc1ccc2c(c1)O[C@H]1C[C@@H](OC)C[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)[C@]1(OC)O2.
What is the InChIKey of [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is NDNUMWPWIIXJEY-KKLXRVCVSA-N. The full InChI is InChI=1S/C25H27F3O8/c1-30-16-10-11-18-19(12-16)34-20-13-17(31-2)14-21(24(20,33-4)36-18)35-22(29)23(32-3,25(26,27)28)15-8-6-5-7-9-15/h5-12,17,20-21H,13-14H2,1-4H3/t17-,20+,21-,23-,24-/m1/s1.
What are the key properties of [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 512.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4aS,10aR)-3,7,10a-trimethoxy-2,3,4,4a-tetrahydro-1H-dibenzo-p-dioxin-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 177432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).