(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

C18H27NO4 — CID 143170129

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;ethane
SMILESCC.Cc1cccc(C(C)N2OC(CO)[C@H]3[C@H](C)OC(=O)[C@H]32)c1
InChIInChI=1S/C16H21NO4.C2H6/c1-9-5-4-6-12(7-9)10(2)17-15-14(13(8-18)21-17)11(3)20-16(15)19;1-2/h4-7,10-11,13-15,18H,8H2,1-3H3;1-2H3/t10?,11-,13?,14+,15-;/m0./s1
InChIKeyWNLKIZYEOMMNSW-SJDHOIBASA-N
MW321.42 g/mol
LogP2.62
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;ethane

(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 (PubChem CID 143170129) has the molecular formula C18H27NO4 and a molecular weight of 321.42 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;ethane.

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;ethane
PubChem CID143170129
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
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;ethane
SMILESCC.Cc1cccc(C(C)N2OC(CO)[C@H]3[C@H](C)OC(=O)[C@H]32)c1
InChIInChI=1S/C16H21NO4.C2H6/c1-9-5-4-6-12(7-9)10(2)17-15-14(13(8-18)21-17)11(3)20-16(15)19;1-2/h4-7,10-11,13-15,18H,8H2,1-3H3;1-2H3/t10?,11-,13?,14+,15-;/m0./s1
InChIKeyWNLKIZYEOMMNSW-SJDHOIBASA-N
XLogP2.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.62
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;ethane with MolForge

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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;ethane?
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;ethane (CID 143170129) 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;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is WNLKIZYEOMMNSW-SJDHOIBASA-N. The full InChI is InChI=1S/C16H21NO4.C2H6/c1-9-5-4-6-12(7-9)10(2)17-15-14(13(8-18)21-17)11(3)20-16(15)19;1-2/h4-7,10-11,13-15,18H,8H2,1-3H3;1-2H3/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;ethane?
(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 has a molecular weight of 321.42 g/mol, XLogP of 2.62, 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;ethane is sourced from PubChem (CID 143170129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).