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

C26H32F2 — CID 20807649

IUPAC7-[(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
SMILESC/C=C/CCc1cc(F)c2cc([C@@H]3CC[C@@H]4CC(C)CCC4C3)c(F)cc2c1
InChIInChI=1S/C26H32F2/c1-3-4-5-6-18-12-22-15-26(28)23(16-24(22)25(27)13-18)21-10-9-19-11-17(2)7-8-20(19)14-21/h3-4,12-13,15-17,19-21H,5-11,14H2,1-2H3/b4-3+/t17?,19-,20?,21-/m1/s1
InChIKeyVPTKGELVPZKSNW-AVSMYEKZSA-N
MW382.54 g/mol
LogP7.95
Rot. Bonds4

About 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

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 (PubChem CID 20807649) has the molecular formula C26H32F2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID20807649
Molecular FormulaC26H32F2
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name7-[(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
SMILESC/C=C/CCc1cc(F)c2cc([C@@H]3CC[C@@H]4CC(C)CCC4C3)c(F)cc2c1
InChIInChI=1S/C26H32F2/c1-3-4-5-6-18-12-22-15-26(28)23(16-24(22)25(27)13-18)21-10-9-19-11-17(2)7-8-20(19)14-21/h3-4,12-13,15-17,19-21H,5-11,14H2,1-2H3/b4-3+/t17?,19-,20?,21-/m1/s1
InChIKeyVPTKGELVPZKSNW-AVSMYEKZSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1,6-difluoro-3-methoxy-7-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384663
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
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
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
3-[(E)-but-2-enoxy]-1,6-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 70228628
(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-[(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
2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869719
1,3-difluoro-2-[(E)-pent-3-enyl]-6-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384669
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
1,7-difluoro-2-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649638

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/CCc1cc(F)c2cc([C@@H]3CC[C@@H]4CC(C)CCC4C3)c(F)cc2c1.
What is the InChIKey of 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?
The InChIKey is VPTKGELVPZKSNW-AVSMYEKZSA-N. The full InChI is InChI=1S/C26H32F2/c1-3-4-5-6-18-12-22-15-26(28)23(16-24(22)25(27)13-18)21-10-9-19-11-17(2)7-8-20(19)14-21/h3-4,12-13,15-17,19-21H,5-11,14H2,1-2H3/b4-3+/t17?,19-,20?,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.54 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20807649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).