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

C15H21N3O7 — CID 10498384

IUPAC[(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](COC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C15H21N3O7/c1-8(19)23-5-11-4-14(17-18-16)15(22)13(7-25-10(3)21)12(11)6-24-9(2)20/h4,12-15,22H,5-7H2,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyDETPHCUDQLKEBR-AJNGGQMLSA-N
MW355.35 g/mol
LogP0.89
Rot. Bonds7

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

[(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate (PubChem CID 10498384) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate
PubChem CID10498384
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name[(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](COC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C15H21N3O7/c1-8(19)23-5-11-4-14(17-18-16)15(22)13(7-25-10(3)21)12(11)6-24-9(2)20/h4,12-15,22H,5-7H2,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyDETPHCUDQLKEBR-AJNGGQMLSA-N
XLogP0.89
TPSA147.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate (CID 10498384) is [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H](COC(C)=O)[C@H]1COC(C)=O.
What is the InChIKey of [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
The InChIKey is DETPHCUDQLKEBR-AJNGGQMLSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-8(19)23-5-11-4-14(17-18-16)15(22)13(7-25-10(3)21)12(11)6-24-9(2)20/h4,12-15,22H,5-7H2,1-3H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate?
[(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate has a molecular weight of 355.35 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S)-2,3-bis(acetyloxymethyl)-5-azido-6-hydroxycyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 10498384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).