[(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate

C18H31NO6Si — CID 164668529

IUPAC[(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)N[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H31NO6Si/c1-11(20)19-14-9-10-15(25-26(7,8)18(4,5)6)17(24-13(3)22)16(14)23-12(2)21/h9-10,14-17H,1-8H3,(H,19,20)/t14-,15+,16+,17-/m0/s1
InChIKeyHVXFQXOAFUIQQD-HZMVEIRTSA-N
MW385.53 g/mol
LogP2.31
Rot. Bonds5

About [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate

[(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate (PubChem CID 164668529) has the molecular formula C18H31NO6Si and a molecular weight of 385.53 g/mol. Its IUPAC name is [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate
PubChem CID164668529
Molecular FormulaC18H31NO6Si
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name[(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)N[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H31NO6Si/c1-11(20)19-14-9-10-15(25-26(7,8)18(4,5)6)17(24-13(3)22)16(14)23-12(2)21/h9-10,14-17H,1-8H3,(H,19,20)/t14-,15+,16+,17-/m0/s1
InChIKeyHVXFQXOAFUIQQD-HZMVEIRTSA-N
XLogP2.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate (CID 164668529) is [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate is CC(=O)N[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate?
The InChIKey is HVXFQXOAFUIQQD-HZMVEIRTSA-N. The full InChI is InChI=1S/C18H31NO6Si/c1-11(20)19-14-9-10-15(25-26(7,8)18(4,5)6)17(24-13(3)22)16(14)23-12(2)21/h9-10,14-17H,1-8H3,(H,19,20)/t14-,15+,16+,17-/m0/s1.
What are the key properties of [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate?
[(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate has a molecular weight of 385.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R)-2-acetamido-6-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 164668529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).