2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene

C26H31F3 — CID 20807584

IUPAC2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene
SMILESC/C=C/CCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(C)CCC4C3)c(F)cc2c1
InChIInChI=1S/C26H31F3/c1-3-4-5-6-17-12-21-15-23(28)24(26(29)25(21)22(27)13-17)20-10-9-18-11-16(2)7-8-19(18)14-20/h3-4,12-13,15-16,18-20H,5-11,14H2,1-2H3/b4-3+/t16?,18-,19?,20-/m1/s1
InChIKeyDSACSABRGQTPMY-BVSQKGHTSA-N
MW400.53 g/mol
LogP8.09
Rot. Bonds4

About 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene

2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene (PubChem CID 20807584) has the molecular formula C26H31F3 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

Compound Name2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene
PubChem CID20807584
Molecular FormulaC26H31F3
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene
SMILESC/C=C/CCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(C)CCC4C3)c(F)cc2c1
InChIInChI=1S/C26H31F3/c1-3-4-5-6-17-12-21-15-23(28)24(26(29)25(21)22(27)13-17)20-10-9-18-11-16(2)7-8-19(18)14-20/h3-4,12-13,15-16,18-20H,5-11,14H2,1-2H3/b4-3+/t16?,18-,19?,20-/m1/s1
InChIKeyDSACSABRGQTPMY-BVSQKGHTSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene 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]-1,6-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 20807649
6-but-3-enyl-2-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3,8-trifluoronaphthalene
CID 22383125
2-[(2R,4aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enyl-1,3,8-trifluoronaphthalene
CID 20807562
2-[(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-6-[(E)-pent-3-enyl]naphthalene
CID 20807780
2-[(2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-[(E)-but-2-enoxy]-1,3,8-trifluoronaphthalene
CID 20807573
(4aR,6R,8aR)-2-methyl-6-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809526
7-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-fluoro-3-[(E)-pent-3-enyl]naphthalene
CID 22383400
7-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 20807549
1-fluoro-3-pent-3-enyl-7-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 70229042
6-[(2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoro-2-[(E)-pent-3-enyl]naphthalene
CID 20807754
1-fluoro-6-[(E)-pent-3-enyl]-2-[4-[(E)-pent-1-enyl]cyclohexyl]naphthalene
CID 139860894
6-[(6R,8aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-2-(trifluoromethoxy)naphthalene
CID 20808190

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene?
The IUPAC name of 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene (CID 20807584) is 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene.
What is the SMILES notation for 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene?
The canonical SMILES for 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(C)CCC4C3)c(F)cc2c1.
What is the InChIKey of 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene?
The InChIKey is DSACSABRGQTPMY-BVSQKGHTSA-N. The full InChI is InChI=1S/C26H31F3/c1-3-4-5-6-17-12-21-15-23(28)24(26(29)25(21)22(27)13-17)20-10-9-18-11-16(2)7-8-19(18)14-20/h3-4,12-13,15-16,18-20H,5-11,14H2,1-2H3/b4-3+/t16?,18-,19?,20-/m1/s1.
What are the key properties of 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene?
2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene has a molecular weight of 400.53 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3,8-trifluoro-6-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 20807584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).