(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H36 — CID 97107678

IUPAC(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC1CC[C@@H]2[C@H](C1)CCC[C@@H]2C[C@@H]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H36/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19/h16-21H,1-15H2/t16-,17-,18-,19+,20-,21+/m1/s1
InChIKeyXUXHXEMDOZHKDH-HETMTNPWSA-N
MW288.52 g/mol
LogP6.59
Rot. Bonds2

About (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 97107678) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID97107678
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC1CC[C@@H]2[C@H](C1)CCC[C@@H]2C[C@@H]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H36/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19/h16-21H,1-15H2/t16-,17-,18-,19+,20-,21+/m1/s1
InChIKeyXUXHXEMDOZHKDH-HETMTNPWSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 97107678) is (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C1CC[C@@H]2[C@H](C1)CCC[C@@H]2C[C@@H]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XUXHXEMDOZHKDH-HETMTNPWSA-N. The full InChI is InChI=1S/C21H36/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19/h16-21H,1-15H2/t16-,17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 288.52 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aR)-1-[[(1S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 97107678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).