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

C24H29FO2 — CID 20808811

IUPACmethyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate
SMILESCCC1CC[C@@H]2CC(c3ccc4cc(C(=O)OC)ccc4c3F)CC[C@H]2C1
InChIInChI=1S/C24H29FO2/c1-3-15-4-5-17-13-18(7-6-16(17)12-15)21-10-8-19-14-20(24(26)27-2)9-11-22(19)23(21)25/h8-11,14-18H,3-7,12-13H2,1-2H3/t15?,16-,17+,18?/m0/s1
InChIKeyWKHHSJALQMWNBS-JDEYZFBPSA-N
MW368.49 g/mol
LogP6.48
Rot. Bonds3

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

methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate (PubChem CID 20808811) has the molecular formula C24H29FO2 and a molecular weight of 368.49 g/mol. Its IUPAC name is methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate
PubChem CID20808811
Molecular FormulaC24H29FO2
Molecular Weight368.49 g/mol
Exact Mass368.22
IUPAC Namemethyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate
SMILESCCC1CC[C@@H]2CC(c3ccc4cc(C(=O)OC)ccc4c3F)CC[C@H]2C1
InChIInChI=1S/C24H29FO2/c1-3-15-4-5-17-13-18(7-6-16(17)12-15)21-10-8-19-14-20(24(26)27-2)9-11-22(19)23(21)25/h8-11,14-18H,3-7,12-13H2,1-2H3/t15?,16-,17+,18?/m0/s1
InChIKeyWKHHSJALQMWNBS-JDEYZFBPSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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]-7,8-difluoronaphthalene-2-carboxylate
CID 20808751
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
7-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,8-trifluoro-3-methoxynaphthalene
CID 20807468
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]-8-fluoronaphthalene-2-carboxylate
CID 20808817
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
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
2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,7-difluoro-6-[(E)-pent-3-enyl]naphthalene
CID 20807716

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate?
The IUPAC name of 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) is methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate is CCC1CC[C@@H]2CC(c3ccc4cc(C(=O)OC)ccc4c3F)CC[C@H]2C1.
What is the InChIKey of methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate?
The InChIKey is WKHHSJALQMWNBS-JDEYZFBPSA-N. The full InChI is InChI=1S/C24H29FO2/c1-3-15-4-5-17-13-18(7-6-16(17)12-15)21-10-8-19-14-20(24(26)27-2)9-11-22(19)23(21)25/h8-11,14-18H,3-7,12-13H2,1-2H3/t15?,16-,17+,18?/m0/s1.
What are the key properties of methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate?
methyl 6-[(4aS,8aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate has a molecular weight of 368.49 g/mol, XLogP of 6.48, 3 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-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-5-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 20808811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).