[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate

C21H35NO13 — CID 118203048

IUPAC[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate
SMILESCCOC(=O)OC1C(O)C(OC)C(OC(=O)OCC)C(OC(=O)OCC)C1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C21H35NO13/c1-7-29-19(25)33-14-12(23)13(28-6)15(34-20(26)30-8-2)17(35-21(27)31-9-3)16(14)32-18(24)11(22)10(4)5/h10-17,23H,7-9,22H2,1-6H3/t11-,12?,13?,14?,15?,16?,17?/m0/s1
InChIKeyQXQBERPMRRBLFZ-GSOTZPCNSA-N
MW509.51 g/mol
LogP0.90
Rot. Bonds10

About [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate

[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 118203048) has the molecular formula C21H35NO13 and a molecular weight of 509.51 g/mol. Its IUPAC name is [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate
PubChem CID118203048
Molecular FormulaC21H35NO13
Molecular Weight509.51 g/mol
Exact Mass509.21
IUPAC Name[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate
SMILESCCOC(=O)OC1C(O)C(OC)C(OC(=O)OCC)C(OC(=O)OCC)C1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C21H35NO13/c1-7-29-19(25)33-14-12(23)13(28-6)15(34-20(26)30-8-2)17(35-21(27)31-9-3)16(14)32-18(24)11(22)10(4)5/h10-17,23H,7-9,22H2,1-6H3/t11-,12?,13?,14?,15?,16?,17?/m0/s1
InChIKeyQXQBERPMRRBLFZ-GSOTZPCNSA-N
XLogP0.90
TPSA188.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate (CID 118203048) is [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate is CCOC(=O)OC1C(O)C(OC)C(OC(=O)OCC)C(OC(=O)OCC)C1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is QXQBERPMRRBLFZ-GSOTZPCNSA-N. The full InChI is InChI=1S/C21H35NO13/c1-7-29-19(25)33-14-12(23)13(28-6)15(34-20(26)30-8-2)17(35-21(27)31-9-3)16(14)32-18(24)11(22)10(4)5/h10-17,23H,7-9,22H2,1-6H3/t11-,12?,13?,14?,15?,16?,17?/m0/s1.
What are the key properties of [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate?
[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 509.51 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 118203048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).