(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C25H24F3N3O3 — CID 71574708

IUPAC(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccccc2C(F)(F)F)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C25H24F3N3O3/c1-13-10-21(15(3)22-17(13)8-9-18-14(2)24(32)34-23(18)22)33-12-16-11-29-30-31(16)20-7-5-4-6-19(20)25(26,27)28/h4-7,10-11,14,18,23H,8-9,12H2,1-3H3/t14-,18-,23+/m0/s1
InChIKeyZXKYDZUUAAZCNI-PIFXAOAFSA-N
MW471.48 g/mol
LogP5.28
Rot. Bonds4

About (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574708) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574708
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCc1cc(OCc2cnnn2-c2ccccc2C(F)(F)F)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C25H24F3N3O3/c1-13-10-21(15(3)22-17(13)8-9-18-14(2)24(32)34-23(18)22)33-12-16-11-29-30-31(16)20-7-5-4-6-19(20)25(26,27)28/h4-7,10-11,14,18,23H,8-9,12H2,1-3H3/t14-,18-,23+/m0/s1
InChIKeyZXKYDZUUAAZCNI-PIFXAOAFSA-N
XLogP5.28
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574708) is (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is Cc1cc(OCc2cnnn2-c2ccccc2C(F)(F)F)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is ZXKYDZUUAAZCNI-PIFXAOAFSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-13-10-21(15(3)22-17(13)8-9-18-14(2)24(32)34-23(18)22)33-12-16-11-29-30-31(16)20-7-5-4-6-19(20)25(26,27)28/h4-7,10-11,14,18,23H,8-9,12H2,1-3H3/t14-,18-,23+/m0/s1.
What are the key properties of (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 471.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).