[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate

C17H25NO6 — CID 101464317

IUPAC[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
SMILESC=CC[C@@H]1N[C@@H](CC=C)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H25NO6/c1-6-8-13-15(22-10(3)19)17(24-12(5)21)16(23-11(4)20)14(18-13)9-7-2/h6-7,13-18H,1-2,8-9H2,3-5H3/t13-,14-,15-,16+,17?/m0/s1
InChIKeyLXTMMVXDXCYHAQ-UIJGJVKASA-N
MW339.39 g/mol
LogP1.27
Rot. Bonds7

About [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate

[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate (PubChem CID 101464317) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
PubChem CID101464317
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
SMILESC=CC[C@@H]1N[C@@H](CC=C)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H25NO6/c1-6-8-13-15(22-10(3)19)17(24-12(5)21)16(23-11(4)20)14(18-13)9-7-2/h6-7,13-18H,1-2,8-9H2,3-5H3/t13-,14-,15-,16+,17?/m0/s1
InChIKeyLXTMMVXDXCYHAQ-UIJGJVKASA-N
XLogP1.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.27
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 [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
The IUPAC name of [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate (CID 101464317) is [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
The canonical SMILES for [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate is C=CC[C@@H]1N[C@@H](CC=C)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
The InChIKey is LXTMMVXDXCYHAQ-UIJGJVKASA-N. The full InChI is InChI=1S/C17H25NO6/c1-6-8-13-15(22-10(3)19)17(24-12(5)21)16(23-11(4)20)14(18-13)9-7-2/h6-7,13-18H,1-2,8-9H2,3-5H3/t13-,14-,15-,16+,17?/m0/s1.
What are the key properties of [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate?
[(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate has a molecular weight of 339.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,6S)-4,5-diacetyloxy-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate is sourced from PubChem (CID 101464317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).