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

C30H39F3 — CID 20807562

IUPAC2-[(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
SMILESC=CCCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)c(F)cc2c1
InChIInChI=1S/C30H39F3/c1-3-5-7-8-10-20-11-12-23-18-24(14-13-22(23)15-20)28-27(32)19-25-16-21(9-6-4-2)17-26(31)29(25)30(28)33/h4,16-17,19-20,22-24H,2-3,5-15,18H2,1H3/t20?,22-,23?,24-/m1/s1
InChIKeySGRKYCAURQKIBV-RSHDMXJRSA-N
MW456.64 g/mol
LogP9.65
Rot. Bonds9

About 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

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 (PubChem CID 20807562) has the molecular formula C30H39F3 and a molecular weight of 456.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID20807562
Molecular FormulaC30H39F3
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name2-[(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
SMILESC=CCCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)c(F)cc2c1
InChIInChI=1S/C30H39F3/c1-3-5-7-8-10-20-11-12-23-18-24(14-13-22(23)15-20)28-27(32)19-25-16-21(9-6-4-2)17-26(31)29(25)30(28)33/h4,16-17,19-20,22-24H,2-3,5-15,18H2,1H3/t20?,22-,23?,24-/m1/s1
InChIKeySGRKYCAURQKIBV-RSHDMXJRSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)-3,5-difluorophenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20808948
2-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-but-3-enylnaphthalene
CID 20807923
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
3-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-7-but-3-enyl-1-fluoronaphthalene
CID 20807856
7-but-3-enyl-1-fluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 22384302
6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,8-tetrafluoronaphthalene
CID 20808156
2-(4-but-3-enyl-3,5-difluorophenyl)-6-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837291
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
(2R,4aR,8aR)-2-[4-(4-but-3-enylphenyl)phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809434
2-but-3-enyl-6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluoronaphthalene
CID 22384888
3-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-chloro-1,6,8-trifluoronaphthalene
CID 20808196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCCCCC)CCC4C3)c(F)cc2c1.
What is the InChIKey of 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?
The InChIKey is SGRKYCAURQKIBV-RSHDMXJRSA-N. The full InChI is InChI=1S/C30H39F3/c1-3-5-7-8-10-20-11-12-23-18-24(14-13-22(23)15-20)28-27(32)19-25-16-21(9-6-4-2)17-26(31)29(25)30(28)33/h4,16-17,19-20,22-24H,2-3,5-15,18H2,1H3/t20?,22-,23?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.64 g/mol, XLogP of 9.65, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20807562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).