7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene

C31H54 — CID 54517509

IUPAC7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
SMILESC1CCC(CC2CCC3CCCCC3C2(CC2CCCCC2)CC2CCCCC2)CC1
InChIInChI=1S/C31H54/c1-4-12-25(13-5-1)22-29-21-20-28-18-10-11-19-30(28)31(29,23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h25-30H,1-24H2
InChIKeyYNKPBSWMTAGXMU-UHFFFAOYSA-N
MW426.77 g/mol
LogP10.10
Rot. Bonds6

About 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene

7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene (PubChem CID 54517509) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene.

Molecular Properties

Compound Name7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
PubChem CID54517509
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Name7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene
SMILESC1CCC(CC2CCC3CCCCC3C2(CC2CCCCC2)CC2CCCCC2)CC1
InChIInChI=1S/C31H54/c1-4-12-25(13-5-1)22-29-21-20-28-18-10-11-19-30(28)31(29,23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h25-30H,1-24H2
InChIKeyYNKPBSWMTAGXMU-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The IUPAC name of 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene (CID 54517509) is 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene.
What is the SMILES notation for 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The canonical SMILES for 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene is C1CCC(CC2CCC3CCCCC3C2(CC2CCCCC2)CC2CCCCC2)CC1.
What is the InChIKey of 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
The InChIKey is YNKPBSWMTAGXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54/c1-4-12-25(13-5-1)22-29-21-20-28-18-10-11-19-30(28)31(29,23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27/h25-30H,1-24H2.
What are the key properties of 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene?
7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene has a molecular weight of 426.77 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8-tris(cyclohexylmethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene is sourced from PubChem (CID 54517509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).