2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium

C23H32NO3+ — CID 7076776

IUPAC2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
SMILESCOc1cc(C[NH2+]CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)ccc1O
InChIInChI=1S/C23H31NO3/c1-22(2)17-23(12-14-27-22,19-7-5-4-6-8-19)11-13-24-16-18-9-10-20(25)21(15-18)26-3/h4-10,15,24-25H,11-14,16-17H2,1-3H3/p+1/t23-/m1/s1
InChIKeyBTRKQQZHDJJSEA-HSZRJFAPSA-O
MW370.51 g/mol
LogP3.38
Rot. Bonds7

About 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium

2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium (PubChem CID 7076776) has the molecular formula C23H32NO3+ and a molecular weight of 370.51 g/mol. Its IUPAC name is 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
PubChem CID7076776
Molecular FormulaC23H32NO3+
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Name2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
SMILESCOc1cc(C[NH2+]CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)ccc1O
InChIInChI=1S/C23H31NO3/c1-22(2)17-23(12-14-27-22,19-7-5-4-6-8-19)11-13-24-16-18-9-10-20(25)21(15-18)26-3/h4-10,15,24-25H,11-14,16-17H2,1-3H3/p+1/t23-/m1/s1
InChIKeyBTRKQQZHDJJSEA-HSZRJFAPSA-O
XLogP3.38
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
CID 4979378
benzyl-[2-[(2S,4S)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl]azanium
CID 7102245
2-[(2S,4S)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]ethyl-[(2-hydroxyphenyl)methyl]azanium
CID 7118786
2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium
CID 6984897
benzyl-[2-[(2R,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]azanium
CID 7098380
2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethyl-[(4-fluorophenyl)methyl]azanium
CID 7372416
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7374760
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
4-(4-methoxyphenyl)-2,2-dimethyl-4-propyloxane
CID 123921780
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 99939846

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
The IUPAC name of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium (CID 7076776) is 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium is COc1cc(C[NH2+]CC[C@@]2(c3ccccc3)CCOC(C)(C)C2)ccc1O.
What is the InChIKey of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
The InChIKey is BTRKQQZHDJJSEA-HSZRJFAPSA-O. The full InChI is InChI=1S/C23H31NO3/c1-22(2)17-23(12-14-27-22,19-7-5-4-6-8-19)11-13-24-16-18-9-10-20(25)21(15-18)26-3/h4-10,15,24-25H,11-14,16-17H2,1-3H3/p+1/t23-/m1/s1.
What are the key properties of 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium?
2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium has a molecular weight of 370.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7076776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).