[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate

C18H27NO5 — CID 159548088

IUPAC[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Oc2c(C)cc(CO)cc2N)OC(C)C(C)C1C
InChIInChI=1S/C18H27NO5/c1-9-6-14(8-20)7-15(19)16(9)24-18-17(23-13(5)21)11(3)10(2)12(4)22-18/h6-7,10-12,17-18,20H,8,19H2,1-5H3
InChIKeyAPBXISYPUKGVKJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.40
Rot. Bonds4

About [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate

[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate (PubChem CID 159548088) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate
PubChem CID159548088
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Oc2c(C)cc(CO)cc2N)OC(C)C(C)C1C
InChIInChI=1S/C18H27NO5/c1-9-6-14(8-20)7-15(19)16(9)24-18-17(23-13(5)21)11(3)10(2)12(4)22-18/h6-7,10-12,17-18,20H,8,19H2,1-5H3
InChIKeyAPBXISYPUKGVKJ-UHFFFAOYSA-N
XLogP2.40
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
[5-acetyloxy-6-[2,6-dimethyl-4-(1-oxo-2H-isoquinolin-7-yl)phenoxy]-3,4-dimethyloxan-2-yl]methyl acetate;7-[3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one;methane
CID 167582694
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate
CID 118155691
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10460584
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-hexoxy-2,3,6-trimethylphenoxy)oxan-2-yl]methyl acetate
CID 10437916
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate?
The IUPAC name of [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate (CID 159548088) is [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate.
What is the SMILES notation for [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate?
The canonical SMILES for [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate is CC(=O)OC1C(Oc2c(C)cc(CO)cc2N)OC(C)C(C)C1C.
What is the InChIKey of [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate?
The InChIKey is APBXISYPUKGVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-9-6-14(8-20)7-15(19)16(9)24-18-17(23-13(5)21)11(3)10(2)12(4)22-18/h6-7,10-12,17-18,20H,8,19H2,1-5H3.
What are the key properties of [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate?
[2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate has a molecular weight of 337.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(hydroxymethyl)-6-methylphenoxy]-4,5,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 159548088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).