(3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate

C19H25NO8 — CID 123730194

IUPAC(3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccccc2)C(N)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H25NO8/c1-11(21)24-10-15-17(26-12(2)22)18(27-13(3)23)16(20)19(28-15)25-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10,20H2,1-3H3
InChIKeyMCYUIGUTXUJVBV-UHFFFAOYSA-N
MW395.41 g/mol
LogP0.68
Rot. Bonds7

About (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate

(3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate (PubChem CID 123730194) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate
PubChem CID123730194
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OCc2ccccc2)C(N)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H25NO8/c1-11(21)24-10-15-17(26-12(2)22)18(27-13(3)23)16(20)19(28-15)25-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10,20H2,1-3H3
InChIKeyMCYUIGUTXUJVBV-UHFFFAOYSA-N
XLogP0.68
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-acetyl-alpha-D-galactosaminide
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Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
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CID 238131
Benzyl N-acetylglucosamine
CID 561184
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 7067537
(5-Amino-4-azido-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979040
(4,4-Dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methanamine
CID 238136
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137651356
(2S,3R,4S,5S,6R)-5-amino-2-(aminomethyl)-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-3-phenylmethoxyoxan-4-ol
CID 137654916

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate (CID 123730194) is (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate is CC(=O)OCC1OC(OCc2ccccc2)C(N)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate?
The InChIKey is MCYUIGUTXUJVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-11(21)24-10-15-17(26-12(2)22)18(27-13(3)23)16(20)19(28-15)25-9-14-7-5-4-6-8-14/h4-8,15-19H,9-10,20H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate has a molecular weight of 395.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-amino-6-phenylmethoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 123730194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).