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

C15H23NO6 — CID 54753198

IUPAC[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H](N)[C@@H](COC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C15H23NO6/c1-9(17)20-6-12-4-5-15(16)14(8-22-11(3)19)13(12)7-21-10(2)18/h4,13-15H,5-8,16H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyRTSGFLFIKDDQLH-SOUVJXGZSA-N
MW313.35 g/mol
LogP0.57
Rot. Bonds6

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

[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate (PubChem CID 54753198) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate
PubChem CID54753198
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H](N)[C@@H](COC(C)=O)[C@H]1COC(C)=O
InChIInChI=1S/C15H23NO6/c1-9(17)20-6-12-4-5-15(16)14(8-22-11(3)19)13(12)7-21-10(2)18/h4,13-15H,5-8,16H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyRTSGFLFIKDDQLH-SOUVJXGZSA-N
XLogP0.57
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate (CID 54753198) is [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate is CC(=O)OCC1=CC[C@@H](N)[C@@H](COC(C)=O)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate?
The InChIKey is RTSGFLFIKDDQLH-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H23NO6/c1-9(17)20-6-12-4-5-15(16)14(8-22-11(3)19)13(12)7-21-10(2)18/h4,13-15H,5-8,16H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate?
[(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate has a molecular weight of 313.35 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R)-2,3-bis(acetyloxymethyl)-6-aminocyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 54753198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).