methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate

C39H46O7Si — CID 176829173

IUPACmethoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate
SMILESCCc1c(C)c(C(=O)OCOC)c(C)c(C)c1OC(=O)c1c(C)cc(CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)c(C)c1O
InChIInChI=1S/C39H46O7Si/c1-10-32-28(6)34(37(41)45-23-44-9)25(3)26(4)36(32)46-38(42)33-24(2)21-29(27(5)35(33)40)22-39(7,8)47(43,30-17-13-11-14-18-30)31-19-15-12-16-20-31/h11-21,40,43H,10,22-23H2,1-9H3
InChIKeyOMDWAJLBTOPXGT-UHFFFAOYSA-N
MW654.88 g/mol
LogP6.55
Rot. Bonds11

About methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate

methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate (PubChem CID 176829173) has the molecular formula C39H46O7Si and a molecular weight of 654.88 g/mol. Its IUPAC name is methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate.

Molecular Properties

Compound Namemethoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate
PubChem CID176829173
Molecular FormulaC39H46O7Si
Molecular Weight654.88 g/mol
Exact Mass654.30
IUPAC Namemethoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate
SMILESCCc1c(C)c(C(=O)OCOC)c(C)c(C)c1OC(=O)c1c(C)cc(CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)c(C)c1O
InChIInChI=1S/C39H46O7Si/c1-10-32-28(6)34(37(41)45-23-44-9)25(3)26(4)36(32)46-38(42)33-24(2)21-29(27(5)35(33)40)22-39(7,8)47(43,30-17-13-11-14-18-30)31-19-15-12-16-20-31/h11-21,40,43H,10,22-23H2,1-9H3
InChIKeyOMDWAJLBTOPXGT-UHFFFAOYSA-N
XLogP6.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate?
The IUPAC name of methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate (CID 176829173) is methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate.
What is the SMILES notation for methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate?
The canonical SMILES for methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate is CCc1c(C)c(C(=O)OCOC)c(C)c(C)c1OC(=O)c1c(C)cc(CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)c(C)c1O.
What is the InChIKey of methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate?
The InChIKey is OMDWAJLBTOPXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O7Si/c1-10-32-28(6)34(37(41)45-23-44-9)25(3)26(4)36(32)46-38(42)33-24(2)21-29(27(5)35(33)40)22-39(7,8)47(43,30-17-13-11-14-18-30)31-19-15-12-16-20-31/h11-21,40,43H,10,22-23H2,1-9H3.
What are the key properties of methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate?
methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate has a molecular weight of 654.88 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-ethyl-4-[2-hydroxy-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3,6-dimethylbenzoyl]oxy-2,5,6-trimethylbenzoate is sourced from PubChem (CID 176829173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).