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

C28H36F2O2 — CID 20808751

IUPACmethyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
SMILESCCCCCCC1CC[C@@H]2CC(c3cc4ccc(C(=O)OC)cc4c(F)c3F)CC[C@H]2C1
InChIInChI=1S/C28H36F2O2/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)24-16-22-12-13-23(28(31)32-2)17-25(22)27(30)26(24)29/h12-13,16-21H,3-11,14-15H2,1-2H3/t18?,19-,20+,21?/m0/s1
InChIKeyPBUMTVZEDXFQOS-RKDVLTNBSA-N
MW442.59 g/mol
LogP8.18
Rot. Bonds7

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

methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate (PubChem CID 20808751) has the molecular formula C28H36F2O2 and a molecular weight of 442.59 g/mol. Its IUPAC name is methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
PubChem CID20808751
Molecular FormulaC28H36F2O2
Molecular Weight442.59 g/mol
Exact Mass442.27
IUPAC Namemethyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate
SMILESCCCCCCC1CC[C@@H]2CC(c3cc4ccc(C(=O)OC)cc4c(F)c3F)CC[C@H]2C1
InChIInChI=1S/C28H36F2O2/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)24-16-22-12-13-23(28(31)32-2)17-25(22)27(30)26(24)29/h12-13,16-21H,3-11,14-15H2,1-2H3/t18?,19-,20+,21?/m0/s1
InChIKeyPBUMTVZEDXFQOS-RKDVLTNBSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-8-fluoronaphthalene-2-carboxylate
CID 20808817
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
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 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-fluoronaphthalene-2-carboxylate
CID 20808828
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
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 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384323
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
methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate
CID 20808811
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
CID 22383012
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate?
The IUPAC name of 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) is methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate is CCCCCCC1CC[C@@H]2CC(c3cc4ccc(C(=O)OC)cc4c(F)c3F)CC[C@H]2C1.
What is the InChIKey of methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate?
The InChIKey is PBUMTVZEDXFQOS-RKDVLTNBSA-N. The full InChI is InChI=1S/C28H36F2O2/c1-3-4-5-6-7-18-8-9-20-15-21(11-10-19(20)14-18)24-16-22-12-13-23(28(31)32-2)17-25(22)27(30)26(24)29/h12-13,16-21H,3-11,14-15H2,1-2H3/t18?,19-,20+,21?/m0/s1.
What are the key properties of methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate?
methyl 6-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate has a molecular weight of 442.59 g/mol, XLogP of 8.18, 7 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-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7,8-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).