3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol

C33H45NO — CID 162836197

IUPAC3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol
SMILESCCN[C@H]1CC[C@H](c2cc(O)cc(C[C@@H]3CCC[C@@H]([C@@]4(C)C=CC[C@H](C)C4)C3)c2)c2ccccc21
InChIInChI=1S/C33H45NO/c1-4-34-32-15-14-29(30-12-5-6-13-31(30)32)26-18-25(20-28(35)21-26)17-24-10-7-11-27(19-24)33(3)16-8-9-23(2)22-33/h5-6,8,12-13,16,18,20-21,23-24,27,29,32,34-35H,4,7,9-11,14-15,17,19,22H2,1-3H3/t23-,24-,27+,29+,32-,33-/m0/s1
InChIKeyOPOBLWJCCMLSTK-ZIQIXULKSA-N
MW471.73 g/mol
LogP8.31
Rot. Bonds6

About 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol

3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol (PubChem CID 162836197) has the molecular formula C33H45NO and a molecular weight of 471.73 g/mol. Its IUPAC name is 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol.

Molecular Properties

Compound Name3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol
PubChem CID162836197
Molecular FormulaC33H45NO
Molecular Weight471.73 g/mol
Exact Mass471.35
IUPAC Name3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol
SMILESCCN[C@H]1CC[C@H](c2cc(O)cc(C[C@@H]3CCC[C@@H]([C@@]4(C)C=CC[C@H](C)C4)C3)c2)c2ccccc21
InChIInChI=1S/C33H45NO/c1-4-34-32-15-14-29(30-12-5-6-13-31(30)32)26-18-25(20-28(35)21-26)17-24-10-7-11-27(19-24)33(3)16-8-9-23(2)22-33/h5-6,8,12-13,16,18,20-21,23-24,27,29,32,34-35H,4,7,9-11,14-15,17,19,22H2,1-3H3/t23-,24-,27+,29+,32-,33-/m0/s1
InChIKeyOPOBLWJCCMLSTK-ZIQIXULKSA-N
XLogP8.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol?
The IUPAC name of 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol (CID 162836197) is 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol.
What is the SMILES notation for 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol?
The canonical SMILES for 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol is CCN[C@H]1CC[C@H](c2cc(O)cc(C[C@@H]3CCC[C@@H]([C@@]4(C)C=CC[C@H](C)C4)C3)c2)c2ccccc21.
What is the InChIKey of 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol?
The InChIKey is OPOBLWJCCMLSTK-ZIQIXULKSA-N. The full InChI is InChI=1S/C33H45NO/c1-4-34-32-15-14-29(30-12-5-6-13-31(30)32)26-18-25(20-28(35)21-26)17-24-10-7-11-27(19-24)33(3)16-8-9-23(2)22-33/h5-6,8,12-13,16,18,20-21,23-24,27,29,32,34-35H,4,7,9-11,14-15,17,19,22H2,1-3H3/t23-,24-,27+,29+,32-,33-/m0/s1.
What are the key properties of 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol?
3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol has a molecular weight of 471.73 g/mol, XLogP of 8.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3R)-3-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]cyclohexyl]methyl]-5-[(1R,4S)-4-(ethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]phenol is sourced from PubChem (CID 162836197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).