methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate

C20H28O10 — CID 90352911

IUPACmethyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCOc2ccc(C)cc2)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1
InChIInChI=1S/C20H28O10/c1-12-4-6-14(7-5-12)27-8-9-29-20(19(25)26-3)10-15(22)17(24)18(30-20)16(23)11-28-13(2)21/h4-7,15-18,22-24H,8-11H2,1-3H3/t15-,16-,17-,18?,20-/m1/s1
InChIKeyZOLATESOBRYTNB-IEQZWKCNSA-N
MW428.43 g/mol
LogP-0.31
Rot. Bonds9

About methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate

methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate (PubChem CID 90352911) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate
PubChem CID90352911
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Namemethyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCOc2ccc(C)cc2)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1
InChIInChI=1S/C20H28O10/c1-12-4-6-14(7-5-12)27-8-9-29-20(19(25)26-3)10-15(22)17(24)18(30-20)16(23)11-28-13(2)21/h4-7,15-18,22-24H,8-11H2,1-3H3/t15-,16-,17-,18?,20-/m1/s1
InChIKeyZOLATESOBRYTNB-IEQZWKCNSA-N
XLogP-0.31
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate (CID 90352911) is methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate is COC(=O)[C@@]1(OCCOc2ccc(C)cc2)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]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate?
The InChIKey is ZOLATESOBRYTNB-IEQZWKCNSA-N. The full InChI is InChI=1S/C20H28O10/c1-12-4-6-14(7-5-12)27-8-9-29-20(19(25)26-3)10-15(22)17(24)18(30-20)16(23)11-28-13(2)21/h4-7,15-18,22-24H,8-11H2,1-3H3/t15-,16-,17-,18?,20-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate?
methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate has a molecular weight of 428.43 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 90352911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).