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

C27H34F2O2 — CID 20808787

IUPACmethyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
SMILESCCCCCC1CC[C@@H]2CC(c3ccc4cc(C(=O)OC)c(F)cc4c3F)CC[C@H]2C1
InChIInChI=1S/C27H34F2O2/c1-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)22-12-11-21-15-24(27(30)31-2)25(28)16-23(21)26(22)29/h11-12,15-20H,3-10,13-14H2,1-2H3/t17?,18-,19+,20?/m0/s1
InChIKeyICDAEUQODYPTIS-FUFFSDJGSA-N
MW428.56 g/mol
LogP7.78
Rot. Bonds6

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

methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate (PubChem CID 20808787) has the molecular formula C27H34F2O2 and a molecular weight of 428.56 g/mol. Its IUPAC name is methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
PubChem CID20808787
Molecular FormulaC27H34F2O2
Molecular Weight428.56 g/mol
Exact Mass428.25
IUPAC Namemethyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
SMILESCCCCCC1CC[C@@H]2CC(c3ccc4cc(C(=O)OC)c(F)cc4c3F)CC[C@H]2C1
InChIInChI=1S/C27H34F2O2/c1-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)22-12-11-21-15-24(27(30)31-2)25(28)16-23(21)26(22)29/h11-12,15-20H,3-10,13-14H2,1-2H3/t17?,18-,19+,20?/m0/s1
InChIKeyICDAEUQODYPTIS-FUFFSDJGSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 57.78
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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate with MolForge

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Related Compounds

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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate
CID 20808783
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
1,7-difluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-methoxynaphthalene
CID 22383101
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
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 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-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,7,8-trifluoronaphthalene-2-carboxylate
CID 22383666
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
2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-prop-2-enoxynaphthalene
CID 20807690
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate?
The IUPAC name of 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) is methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate is CCCCCC1CC[C@@H]2CC(c3ccc4cc(C(=O)OC)c(F)cc4c3F)CC[C@H]2C1.
What is the InChIKey of methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate?
The InChIKey is ICDAEUQODYPTIS-FUFFSDJGSA-N. The full InChI is InChI=1S/C27H34F2O2/c1-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)22-12-11-21-15-24(27(30)31-2)25(28)16-23(21)26(22)29/h11-12,15-20H,3-10,13-14H2,1-2H3/t17?,18-,19+,20?/m0/s1.
What are the key properties of methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate?
methyl 6-[(4aS,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 7.78, 6 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-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,5-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).