2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol

C22H39NO — CID 98284061

IUPAC2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol
SMILESCC1=C[C@H](C)[C@@H](CN(CCO)C[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)[C@H](C)C1
InChIInChI=1S/C22H39NO/c1-15-9-17(3)21(18(4)10-15)13-23(7-8-24)14-22-19(5)11-16(2)12-20(22)6/h9,11,17-22,24H,7-8,10,12-14H2,1-6H3/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyKUFAUZJRIITNBN-KNPYFFGGSA-N
MW333.56 g/mol
LogP4.76
Rot. Bonds6

About 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol

2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol (PubChem CID 98284061) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol
PubChem CID98284061
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol
SMILESCC1=C[C@H](C)[C@@H](CN(CCO)C[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)[C@H](C)C1
InChIInChI=1S/C22H39NO/c1-15-9-17(3)21(18(4)10-15)13-23(7-8-24)14-22-19(5)11-16(2)12-20(22)6/h9,11,17-22,24H,7-8,10,12-14H2,1-6H3/t17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyKUFAUZJRIITNBN-KNPYFFGGSA-N
XLogP4.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol?
The IUPAC name of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol (CID 98284061) is 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol is CC1=C[C@H](C)[C@@H](CN(CCO)C[C@H]2[C@@H](C)C=C(C)C[C@@H]2C)[C@H](C)C1.
What is the InChIKey of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol?
The InChIKey is KUFAUZJRIITNBN-KNPYFFGGSA-N. The full InChI is InChI=1S/C22H39NO/c1-15-9-17(3)21(18(4)10-15)13-23(7-8-24)14-22-19(5)11-16(2)12-20(22)6/h9,11,17-22,24H,7-8,10,12-14H2,1-6H3/t17-,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol?
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol has a molecular weight of 333.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol is sourced from PubChem (CID 98284061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).