(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C16H21NO4 — CID 143170130

IUPAC(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCc1cccc(C(C)N2OC(CO)[C@H]3[C@H](C)OC(=O)[C@H]32)c1
InChIInChI=1S/C16H21NO4/c1-9-5-4-6-12(7-9)10(2)17-15-14(13(8-18)21-17)11(3)20-16(15)19/h4-7,10-11,13-15,18H,8H2,1-3H3/t10?,11-,13?,14+,15-/m0/s1
InChIKeyJYLMXLROZFGVEJ-NMGORUKBSA-N
MW291.35 g/mol
LogP1.59
Rot. Bonds3

About (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 143170130) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID143170130
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCc1cccc(C(C)N2OC(CO)[C@H]3[C@H](C)OC(=O)[C@H]32)c1
InChIInChI=1S/C16H21NO4/c1-9-5-4-6-12(7-9)10(2)17-15-14(13(8-18)21-17)11(3)20-16(15)19/h4-7,10-11,13-15,18H,8H2,1-3H3/t10?,11-,13?,14+,15-/m0/s1
InChIKeyJYLMXLROZFGVEJ-NMGORUKBSA-N
XLogP1.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one 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

(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane
CID 143170129
(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one
CID 161384859
2-(3-methylphenyl)propan-1-ol
CID 21478686
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
(5R)-5-[(3R)-3-(3-methoxyphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one
CID 162237882
[4-[2-amino-1-(3-methylphenyl)propyl]-6-methylmorpholin-2-yl]methanol
CID 102932113
[(2R,3R)-3-(3-methylphenyl)oxiran-2-yl]methanol
CID 54327905
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
2-cyclopropyl-2-(3-methylphenyl)ethanol
CID 104819581

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 143170130) is (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is Cc1cccc(C(C)N2OC(CO)[C@H]3[C@H](C)OC(=O)[C@H]32)c1.
What is the InChIKey of (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is JYLMXLROZFGVEJ-NMGORUKBSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9-5-4-6-12(7-9)10(2)17-15-14(13(8-18)21-17)11(3)20-16(15)19/h4-7,10-11,13-15,18H,8H2,1-3H3/t10?,11-,13?,14+,15-/m0/s1.
What are the key properties of (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 291.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 143170130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).