[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate

C13H18N6O5 — CID 10616958

IUPAC[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](O)[C@@H](N=[N+]=[N-])C=C(CN=[N+]=[N-])[C@@H]1COC(C)=O
InChIInChI=1S/C13H18N6O5/c1-7(20)23-5-10-9(4-16-18-14)3-12(17-19-15)13(22)11(10)6-24-8(2)21/h3,10-13,22H,4-6H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyDKGODNZWQWKFPT-CYDGBPFRSA-N
MW338.32 g/mol
LogP1.64
Rot. Bonds7

About [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate

[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate (PubChem CID 10616958) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate
PubChem CID10616958
Molecular FormulaC13H18N6O5
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](O)[C@@H](N=[N+]=[N-])C=C(CN=[N+]=[N-])[C@@H]1COC(C)=O
InChIInChI=1S/C13H18N6O5/c1-7(20)23-5-10-9(4-16-18-14)3-12(17-19-15)13(22)11(10)6-24-8(2)21/h3,10-13,22H,4-6H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyDKGODNZWQWKFPT-CYDGBPFRSA-N
XLogP1.64
TPSA170.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate (CID 10616958) is [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H](O)[C@@H](N=[N+]=[N-])C=C(CN=[N+]=[N-])[C@@H]1COC(C)=O.
What is the InChIKey of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The InChIKey is DKGODNZWQWKFPT-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H18N6O5/c1-7(20)23-5-10-9(4-16-18-14)3-12(17-19-15)13(22)11(10)6-24-8(2)21/h3,10-13,22H,4-6H2,1-2H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
[(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate has a molecular weight of 338.32 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S)-2-(acetyloxymethyl)-5-azido-3-(azidomethyl)-6-hydroxycyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 10616958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).