ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate

C17H23NO9 — CID 134979451

IUPACethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H23NO9/c1-6-24-17(23)12-7-13(25-9(3)20)15(26-10(4)21)16(27-11(5)22)14(12)18-8(2)19/h7,13-16H,6H2,1-5H3,(H,18,19)/t13-,14+,15-,16-/m1/s1
InChIKeyRAEUMGDWUXSHHM-QKPAOTATSA-N
MW385.37 g/mol
LogP-0.21
Rot. Bonds6

About ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate

ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate (PubChem CID 134979451) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate
PubChem CID134979451
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Nameethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H23NO9/c1-6-24-17(23)12-7-13(25-9(3)20)15(26-10(4)21)16(27-11(5)22)14(12)18-8(2)19/h7,13-16H,6H2,1-5H3,(H,18,19)/t13-,14+,15-,16-/m1/s1
InChIKeyRAEUMGDWUXSHHM-QKPAOTATSA-N
XLogP-0.21
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate (CID 134979451) is ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate?
The InChIKey is RAEUMGDWUXSHHM-QKPAOTATSA-N. The full InChI is InChI=1S/C17H23NO9/c1-6-24-17(23)12-7-13(25-9(3)20)15(26-10(4)21)16(27-11(5)22)14(12)18-8(2)19/h7,13-16H,6H2,1-5H3,(H,18,19)/t13-,14+,15-,16-/m1/s1.
What are the key properties of ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate has a molecular weight of 385.37 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5R,6S)-6-acetamido-3,4,5-triacetyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 134979451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).