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

C26H31F3O2 — CID 20808734

IUPACmethyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate
SMILESCCCCC1CC[C@@H]2CC(c3cc4ccc(C(=O)OC)c(F)c4c(F)c3F)CC[C@H]2C1
InChIInChI=1S/C26H31F3O2/c1-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)21-14-19-10-11-20(26(30)31-2)23(27)22(19)25(29)24(21)28/h10-11,14-18H,3-9,12-13H2,1-2H3/t15?,16-,17+,18?/m0/s1
InChIKeyXLLIYNUQUDNFCO-JDEYZFBPSA-N
MW432.53 g/mol
LogP7.53
Rot. Bonds5

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

methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate (PubChem CID 20808734) has the molecular formula C26H31F3O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate
PubChem CID20808734
Molecular FormulaC26H31F3O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Namemethyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate
SMILESCCCCC1CC[C@@H]2CC(c3cc4ccc(C(=O)OC)c(F)c4c(F)c3F)CC[C@H]2C1
InChIInChI=1S/C26H31F3O2/c1-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)21-14-19-10-11-20(26(30)31-2)23(27)22(19)25(29)24(21)28/h10-11,14-18H,3-9,12-13H2,1-2H3/t15?,16-,17+,18?/m0/s1
InChIKeyXLLIYNUQUDNFCO-JDEYZFBPSA-N
XLogP7.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,7,8-trifluoronaphthalene-2-carboxylate
CID 22383666
methyl 3,4,5-trifluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22382938
methyl 1,7-difluoro-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384858
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
CID 20808751
3-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-7-methoxynaphthalene
CID 20807504
methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
CID 20808787
methyl 3,5-difluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22383391
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4-difluoronaphthalene-2-carboxylate
CID 20808758
7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22383047
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
CID 22383012
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
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
CID 22385226

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate (CID 20808734) is methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate is CCCCC1CC[C@@H]2CC(c3cc4ccc(C(=O)OC)c(F)c4c(F)c3F)CC[C@H]2C1.
What is the InChIKey of methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate?
The InChIKey is XLLIYNUQUDNFCO-JDEYZFBPSA-N. The full InChI is InChI=1S/C26H31F3O2/c1-3-4-5-15-6-7-17-13-18(9-8-16(17)12-15)21-14-19-10-11-20(26(30)31-2)23(27)22(19)25(29)24(21)28/h10-11,14-18H,3-9,12-13H2,1-2H3/t15?,16-,17+,18?/m0/s1.
What are the key properties of methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate?
methyl 6-[(4aS,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 7.53, 5 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-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7,8-trifluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).