methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate

C20H26O6 — CID 561027

IUPACmethyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C(C)(Cc1ccccc1)CC1(C)CC(C)(C(=O)OC)OC1=O
InChIInChI=1S/C20H26O6/c1-18(15(21)24-4,11-14-9-7-6-8-10-14)12-19(2)13-20(3,17(23)25-5)26-16(19)22/h6-10H,11-13H2,1-5H3
InChIKeyWFZQPDYGPPWHOV-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.68
Rot. Bonds6

About methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate

methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate (PubChem CID 561027) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate
PubChem CID561027
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C(C)(Cc1ccccc1)CC1(C)CC(C)(C(=O)OC)OC1=O
InChIInChI=1S/C20H26O6/c1-18(15(21)24-4,11-14-9-7-6-8-10-14)12-19(2)13-20(3,17(23)25-5)26-16(19)22/h6-10H,11-13H2,1-5H3
InChIKeyWFZQPDYGPPWHOV-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate (CID 561027) is methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate is COC(=O)C(C)(Cc1ccccc1)CC1(C)CC(C)(C(=O)OC)OC1=O.
What is the InChIKey of methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate?
The InChIKey is WFZQPDYGPPWHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-18(15(21)24-4,11-14-9-7-6-8-10-14)12-19(2)13-20(3,17(23)25-5)26-16(19)22/h6-10H,11-13H2,1-5H3.
What are the key properties of methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate?
methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzyl-3-methoxy-2-methyl-3-oxopropyl)-2,4-dimethyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 561027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).