(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione

C27H39NO5 — CID 161041712

IUPAC(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)CC(C)(C)C1=O.CC1=CC(=O)CC(C)(C)[C@H]1O.C[C@H](N)[C@H](O)c1ccccc1
InChIInChI=1S/C9H13NO.C9H14O2.C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8;2*1-6-4-7(10)5-9(2,3)8(6)11/h2-7,9,11H,10H2,1H3;4,8,11H,5H2,1-3H3;4H,5H2,1-3H3/t7-,9-;8-;/m00./s1
InChIKeyUAYUDVYNKVUCIN-QSOZJIPRSA-N
MW457.61 g/mol
LogP3.86
Rot. Bonds2

About (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione

(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione (PubChem CID 161041712) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione
PubChem CID161041712
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)CC(C)(C)C1=O.CC1=CC(=O)CC(C)(C)[C@H]1O.C[C@H](N)[C@H](O)c1ccccc1
InChIInChI=1S/C9H13NO.C9H14O2.C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8;2*1-6-4-7(10)5-9(2,3)8(6)11/h2-7,9,11H,10H2,1H3;4,8,11H,5H2,1-3H3;4H,5H2,1-3H3/t7-,9-;8-;/m00./s1
InChIKeyUAYUDVYNKVUCIN-QSOZJIPRSA-N
XLogP3.86
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione?
The IUPAC name of (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione (CID 161041712) is (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione?
The canonical SMILES for (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione is CC1=CC(=O)CC(C)(C)C1=O.CC1=CC(=O)CC(C)(C)[C@H]1O.C[C@H](N)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione?
The InChIKey is UAYUDVYNKVUCIN-QSOZJIPRSA-N. The full InChI is InChI=1S/C9H13NO.C9H14O2.C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8;2*1-6-4-7(10)5-9(2,3)8(6)11/h2-7,9,11H,10H2,1H3;4,8,11H,5H2,1-3H3;4H,5H2,1-3H3/t7-,9-;8-;/m00./s1.
What are the key properties of (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione?
(1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione has a molecular weight of 457.61 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-phenylpropan-1-ol;(4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one;2,6,6-trimethylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 161041712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).