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

C21H27NO9 — CID 538461

IUPAC(5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23)
InChIKeyIDEBBPWXWFHKBU-UHFFFAOYSA-N
MW437.45 g/mol
LogP0.86
Rot. Bonds8

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

(5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate (PubChem CID 538461) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate
PubChem CID538461
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name(5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23)
InChIKeyIDEBBPWXWFHKBU-UHFFFAOYSA-N
XLogP0.86
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.86
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

Benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
CID 2801971
Benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside
CID 5288344
GlyTouCan:G25610PY
CID 10957958
GlyTouCan:G80752MJ
CID 13474486
benzyl N-acetyl-alpha-D-galactosaminide
CID 122253
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
(2R,3R,4S)-3-acetamido-4-phenylmethoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 44438241
Benzyl 2-Acetamido-2-deoxy-beta-D-glucopyranoside
CID 561184
Benzyl 2-acetamido-2-deoxy-b-D-glucopyranoside
CID 7067537
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
4,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-YL (2E)-3-phenylprop-2-enoate
CID 16271085

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
The IUPAC name of (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate (CID 538461) is (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate is CC(=O)NC1C(OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
The InChIKey is IDEBBPWXWFHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23).
What are the key properties of (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate?
(5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate has a molecular weight of 437.45 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 538461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).