methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate

C22H40O9 — CID 90352942

IUPACmethyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate
SMILESCCCCCCCC(C)(C)CO[C@]1(C(=O)OC)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1
InChIInChI=1S/C22H40O9/c1-6-7-8-9-10-11-21(3,4)14-30-22(20(27)28-5)12-16(24)18(26)19(31-22)17(25)13-29-15(2)23/h16-19,24-26H,6-14H2,1-5H3/t16-,17-,18-,19?,22-/m1/s1
InChIKeyNWTZUVNEGAJLSO-WHGZXNJKSA-N
MW448.55 g/mol
LogP1.69
Rot. Bonds13

About methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate

methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate (PubChem CID 90352942) has the molecular formula C22H40O9 and a molecular weight of 448.55 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate
PubChem CID90352942
Molecular FormulaC22H40O9
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Namemethyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate
SMILESCCCCCCCC(C)(C)CO[C@]1(C(=O)OC)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1
InChIInChI=1S/C22H40O9/c1-6-7-8-9-10-11-21(3,4)14-30-22(20(27)28-5)12-16(24)18(26)19(31-22)17(25)13-29-15(2)23/h16-19,24-26H,6-14H2,1-5H3/t16-,17-,18-,19?,22-/m1/s1
InChIKeyNWTZUVNEGAJLSO-WHGZXNJKSA-N
XLogP1.69
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate (CID 90352942) is methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate is CCCCCCCC(C)(C)CO[C@]1(C(=O)OC)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate?
The InChIKey is NWTZUVNEGAJLSO-WHGZXNJKSA-N. The full InChI is InChI=1S/C22H40O9/c1-6-7-8-9-10-11-21(3,4)14-30-22(20(27)28-5)12-16(24)18(26)19(31-22)17(25)13-29-15(2)23/h16-19,24-26H,6-14H2,1-5H3/t16-,17-,18-,19?,22-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-(2,2-dimethylnonoxy)-4,5-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 90352942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).