(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

C14H21NO5 — CID 161120921

IUPAC(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
SMILESCC(=O)OCC1CC2OC(C)=NC2C(C)C1OC(C)=O
InChIInChI=1S/C14H21NO5/c1-7-13-12(19-8(2)15-13)5-11(6-18-9(3)16)14(7)20-10(4)17/h7,11-14H,5-6H2,1-4H3
InChIKeyVDAVTVDIQARNED-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.32
Rot. Bonds3

About (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate

(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (PubChem CID 161120921) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
PubChem CID161120921
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
SMILESCC(=O)OCC1CC2OC(C)=NC2C(C)C1OC(C)=O
InChIInChI=1S/C14H21NO5/c1-7-13-12(19-8(2)15-13)5-11(6-18-9(3)16)14(7)20-10(4)17/h7,11-14H,5-6H2,1-4H3
InChIKeyVDAVTVDIQARNED-UHFFFAOYSA-N
XLogP1.32
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate with MolForge

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Related Compounds

[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
CID 134386732
[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 174135341
[(3aS,5R,6S,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 171395865
[(6R,7R)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 118669933
[(3aR,5R,6R,7R,7aR)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate;methane
CID 158999894
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
CID 66603334
[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
CID 163894504
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
CID 102284728
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate (CID 161120921) is (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is CC(=O)OCC1CC2OC(C)=NC2C(C)C1OC(C)=O.
What is the InChIKey of (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
The InChIKey is VDAVTVDIQARNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-7-13-12(19-8(2)15-13)5-11(6-18-9(3)16)14(7)20-10(4)17/h7,11-14H,5-6H2,1-4H3.
What are the key properties of (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate?
(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate has a molecular weight of 283.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate is sourced from PubChem (CID 161120921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).