[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C19H21NO9 — CID 122218151

IUPAC[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H21NO9/c1-10(21)20-15-17(29-19(20)24)16(26-12(3)23)14(9-25-11(2)22)28-18(15)27-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18?/m1/s1
InChIKeyBSXGVQMLDPJYCK-IHAUNJBESA-N
MW407.38 g/mol
LogP1.02
Rot. Bonds5

About [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 122218151) has the molecular formula C19H21NO9 and a molecular weight of 407.38 g/mol. Its IUPAC name is [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID122218151
Molecular FormulaC19H21NO9
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Name[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H21NO9/c1-10(21)20-15-17(29-19(20)24)16(26-12(3)23)14(9-25-11(2)22)28-18(15)27-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18?/m1/s1
InChIKeyBSXGVQMLDPJYCK-IHAUNJBESA-N
XLogP1.02
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 122218143
methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate
CID 122218146
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(4S,7S)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 135019016
[(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-acetyl-7-acetyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11445067
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(3aR,4R,6R,7S,7aR)-7-acetyloxy-3-benzyl-4-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 53341852
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 122218151) is [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is BSXGVQMLDPJYCK-IHAUNJBESA-N. The full InChI is InChI=1S/C19H21NO9/c1-10(21)20-15-17(29-19(20)24)16(26-12(3)23)14(9-25-11(2)22)28-18(15)27-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3/t14-,15-,16+,17-,18?/m1/s1.
What are the key properties of [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 407.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 122218151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).