methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate

C23H25F3O2 — CID 20808745

IUPACmethyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C3CC[C@H]4CC(C)CC[C@@H]4C3)c(F)c2c(F)c1F
InChIInChI=1S/C23H25F3O2/c1-12-3-4-14-10-15(6-5-13(14)9-12)17-8-7-16-11-18(23(27)28-2)21(25)22(26)19(16)20(17)24/h7-8,11-15H,3-6,9-10H2,1-2H3/t12?,13-,14+,15?/m0/s1
InChIKeyIGMBNVDGOYCGFQ-RAFNIBEQSA-N
MW390.45 g/mol
LogP6.36
Rot. Bonds2

About methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate

methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate (PubChem CID 20808745) has the molecular formula C23H25F3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate
PubChem CID20808745
Molecular FormulaC23H25F3O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Namemethyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(C3CC[C@H]4CC(C)CC[C@@H]4C3)c(F)c2c(F)c1F
InChIInChI=1S/C23H25F3O2/c1-12-3-4-14-10-15(6-5-13(14)9-12)17-8-7-16-11-18(23(27)28-2)21(25)22(26)19(16)20(17)24/h7-8,11-15H,3-6,9-10H2,1-2H3/t12?,13-,14+,15?/m0/s1
InChIKeyIGMBNVDGOYCGFQ-RAFNIBEQSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate (CID 20808745) is methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate is COC(=O)c1cc2ccc(C3CC[C@H]4CC(C)CC[C@@H]4C3)c(F)c2c(F)c1F.
What is the InChIKey of methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate?
The InChIKey is IGMBNVDGOYCGFQ-RAFNIBEQSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-12-3-4-14-10-15(6-5-13(14)9-12)17-8-7-16-11-18(23(27)28-2)21(25)22(26)19(16)20(17)24/h7-8,11-15H,3-6,9-10H2,1-2H3/t12?,13-,14+,15?/m0/s1.
What are the key properties of methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate?
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate has a molecular weight of 390.45 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4,5-trifluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).