methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate

C40H40O10 — CID 75213099

About methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate

methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate (PubChem CID 75213099) has the molecular formula C40H40O10 and a molecular weight of 680.75 g/mol. Its IUPAC name is methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate
• PubChem CID: 75213099
• Molecular Formula: C40H40O10
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.26
• IUPAC Name: methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1OC(Oc2c(C(C)C)cccc2C(C)C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C40H40O10/c1-24(2)29-22-15-23-30(25(3)4)31(29)49-40-35(48-38(43)28-20-13-8-14-21-28)33(47-37(42)27-18-11-7-12-19-27)32(34(50-40)39(44)45-5)46-36(41)26-16-9-6-10-17-26/h6-25,32-35,40H,1-5H3
• InChIKey: GARPNTFZHJDPML-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate (CID 75213099) is methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2c(C(C)C)cccc2C(C)C)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate?

The InChIKey is GARPNTFZHJDPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40O10/c1-24(2)29-22-15-23-30(25(3)4)31(29)49-40-35(48-38(43)28-20-13-8-14-21-28)33(47-37(42)27-18-11-7-12-19-27)32(34(50-40)39(44)45-5)46-36(41)26-16-9-6-10-17-26/h6-25,32-35,40H,1-5H3.

What are the key properties of methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate?

methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate has a molecular weight of 680.75 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-tribenzoyloxy-6-[2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 75213099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).