methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate

C17H22O6 — CID 10782075

IUPACmethyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)O[C@](C)(OC)[C@@H]1C(OC)c1ccc(C)cc1
InChIInChI=1S/C17H22O6/c1-10-6-8-11(9-7-10)14(20-3)13-12(15(18)21-4)16(19)23-17(13,2)22-5/h6-9,12-14H,1-5H3/t12-,13+,14?,17+/m1/s1
InChIKeyOYGIRKAMKPAZSP-HMCVZBPISA-N
MW322.36 g/mol
LogP2.01
Rot. Bonds5

About methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate

methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 10782075) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID10782075
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namemethyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)O[C@](C)(OC)[C@@H]1C(OC)c1ccc(C)cc1
InChIInChI=1S/C17H22O6/c1-10-6-8-11(9-7-10)14(20-3)13-12(15(18)21-4)16(19)23-17(13,2)22-5/h6-9,12-14H,1-5H3/t12-,13+,14?,17+/m1/s1
InChIKeyOYGIRKAMKPAZSP-HMCVZBPISA-N
XLogP2.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate (CID 10782075) is methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate is COC(=O)[C@@H]1C(=O)O[C@](C)(OC)[C@@H]1C(OC)c1ccc(C)cc1.
What is the InChIKey of methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is OYGIRKAMKPAZSP-HMCVZBPISA-N. The full InChI is InChI=1S/C17H22O6/c1-10-6-8-11(9-7-10)14(20-3)13-12(15(18)21-4)16(19)23-17(13,2)22-5/h6-9,12-14H,1-5H3/t12-,13+,14?,17+/m1/s1.
What are the key properties of methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10782075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).