[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate

C15H21NO7 — CID 134386732

IUPAC[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
SMILESCC(=O)OCC1C[C@@H]2OC(C)=NC2C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO7/c1-7-16-13-12(21-7)5-11(6-20-8(2)17)14(22-9(3)18)15(13)23-10(4)19/h11-15H,5-6H2,1-4H3/t11?,12-,13?,14-,15?/m0/s1
InChIKeyIXTZSRZBADGHJJ-DWFNKSCCSA-N
MW327.33 g/mol
LogP0.62
Rot. Bonds4

About [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate

[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate (PubChem CID 134386732) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
PubChem CID134386732
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate
SMILESCC(=O)OCC1C[C@@H]2OC(C)=NC2C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO7/c1-7-16-13-12(21-7)5-11(6-20-8(2)17)14(22-9(3)18)15(13)23-10(4)19/h11-15H,5-6H2,1-4H3/t11?,12-,13?,14-,15?/m0/s1
InChIKeyIXTZSRZBADGHJJ-DWFNKSCCSA-N
XLogP0.62
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(5-acetyloxy-2,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl)methyl acetate
CID 161120921
[(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
[(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
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(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
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
CID 66603334
[(3aR,5R,6R,7R,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl] acetate
CID 122419041
(2-hydroxy-6-oxabicyclo[3.1.0]hexan-3-yl)methyl acetate
CID 130148340
[6,7-diacetyloxy-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 72772902
[(1R,2R,3S,4R,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate
CID 23244794

Frequently Asked Questions

What is the IUPAC name of [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate?
The IUPAC name of [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate (CID 134386732) is [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate.
What is the SMILES notation for [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate?
The canonical SMILES for [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate is CC(=O)OCC1C[C@@H]2OC(C)=NC2C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate?
The InChIKey is IXTZSRZBADGHJJ-DWFNKSCCSA-N. The full InChI is InChI=1S/C15H21NO7/c1-7-16-13-12(21-7)5-11(6-20-8(2)17)14(22-9(3)18)15(13)23-10(4)19/h11-15H,5-6H2,1-4H3/t11?,12-,13?,14-,15?/m0/s1.
What are the key properties of [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate?
[(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate has a molecular weight of 327.33 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aS)-4,5-diacetyloxy-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate is sourced from PubChem (CID 134386732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).