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

C23H27FO2 — CID 20808823

IUPACmethyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C3CC[C@H]4CC(C)CC[C@@H]4C3)ccc2c1F
InChIInChI=1S/C23H27FO2/c1-14-3-4-16-12-17(6-5-15(16)11-14)18-7-9-20-19(13-18)8-10-21(22(20)24)23(25)26-2/h7-10,13-17H,3-6,11-12H2,1-2H3/t14?,15-,16+,17?/m0/s1
InChIKeyXWZHVDBLLGTCRA-VUROTCPHSA-N
MW354.47 g/mol
LogP6.09
Rot. Bonds2

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

methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate (PubChem CID 20808823) has the molecular formula C23H27FO2 and a molecular weight of 354.47 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]-1-fluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate
PubChem CID20808823
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Namemethyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(C3CC[C@H]4CC(C)CC[C@@H]4C3)ccc2c1F
InChIInChI=1S/C23H27FO2/c1-14-3-4-16-12-17(6-5-15(16)11-14)18-7-9-20-19(13-18)8-10-21(22(20)24)23(25)26-2/h7-10,13-17H,3-6,11-12H2,1-2H3/t14?,15-,16+,17?/m0/s1
InChIKeyXWZHVDBLLGTCRA-VUROTCPHSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 56.09
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]-1-fluoronaphthalene-2-carboxylate with MolForge

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Related Compounds

7-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-methoxynaphthalene
CID 20807536
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carbonitrile
CID 20808409
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-[(4aS,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3,4-difluoronaphthalene-2-carboxylate
CID 20808758
1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene
CID 139867617
methyl 1,3,8-trifluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384977
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
6-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-but-3-enyl-1-fluoronaphthalene
CID 20807796
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoronaphthalene-2-carboxylate
CID 22385226
1,3-difluoro-6-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-prop-2-enoxynaphthalene
CID 22385199
methyl 6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-fluoronaphthalene-2-carboxylate
CID 22383012
methyl 4-fluoro-6-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene-2-carboxylate
CID 22384323

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]-1-fluoronaphthalene-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]-1-fluoronaphthalene-2-carboxylate (CID 20808823) is methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-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]-1-fluoronaphthalene-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]-1-fluoronaphthalene-2-carboxylate is COC(=O)c1ccc2cc(C3CC[C@H]4CC(C)CC[C@@H]4C3)ccc2c1F.
What is the InChIKey of methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate?
The InChIKey is XWZHVDBLLGTCRA-VUROTCPHSA-N. The full InChI is InChI=1S/C23H27FO2/c1-14-3-4-16-12-17(6-5-15(16)11-14)18-7-9-20-19(13-18)8-10-21(22(20)24)23(25)26-2/h7-10,13-17H,3-6,11-12H2,1-2H3/t14?,15-,16+,17?/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]-1-fluoronaphthalene-2-carboxylate?
methyl 6-[(4aS,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1-fluoronaphthalene-2-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 6.09, 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]-1-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).