(3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate

C18H21N3O7S — CID 58908293

IUPAC(3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H21N3O7S/c1-10(22)25-9-14-16(26-11(2)23)17(27-12(3)24)15(20-21-19)18(28-14)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3
InChIKeyCNHKWRLCQYERSK-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.61
Rot. Bonds7

About (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate

(3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate (PubChem CID 58908293) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate
PubChem CID58908293
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name(3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H21N3O7S/c1-10(22)25-9-14-16(26-11(2)23)17(27-12(3)24)15(20-21-19)18(28-14)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3
InChIKeyCNHKWRLCQYERSK-UHFFFAOYSA-N
XLogP2.61
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate (CID 58908293) is (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(Sc2ccccc2)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is CNHKWRLCQYERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-10(22)25-9-14-16(26-11(2)23)17(27-12(3)24)15(20-21-19)18(28-14)29-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 423.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 58908293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).