3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

C19H25NO4 — CID 163161957

IUPAC3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\[C@@H](CO)Cc1ccc(O)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H25NO4/c1-12(18-16(23)9-19(2,3)10-17(18)24)20-14(11-21)8-13-4-6-15(22)7-5-13/h4-7,14,21-23H,8-11H2,1-3H3/b20-12+/t14-/m1/s1
InChIKeyURCJYGGBXYXQKF-MQMKENTISA-N
MW331.41 g/mol
LogP2.96
Rot. Bonds5

About 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 163161957) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID163161957
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\[C@@H](CO)Cc1ccc(O)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H25NO4/c1-12(18-16(23)9-19(2,3)10-17(18)24)20-14(11-21)8-13-4-6-15(22)7-5-13/h4-7,14,21-23H,8-11H2,1-3H3/b20-12+/t14-/m1/s1
InChIKeyURCJYGGBXYXQKF-MQMKENTISA-N
XLogP2.96
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
2-amino-3-(4-hydroxyphenyl)propanoic acid;methoxymethanol
CID 70443356
2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7103664
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
methyl 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-(4-hydroxyphenyl)propanoate
CID 71670822
N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
CID 135439385

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one (CID 163161957) is 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is C/C(=N\[C@@H](CO)Cc1ccc(O)cc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is URCJYGGBXYXQKF-MQMKENTISA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(18-16(23)9-19(2,3)10-17(18)24)20-14(11-21)8-13-4-6-15(22)7-5-13/h4-7,14,21-23H,8-11H2,1-3H3/b20-12+/t14-/m1/s1.
What are the key properties of 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 331.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 163161957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).