[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate

C41H46O8 — CID 137433242

IUPAC[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(COC(=O)c2cc(C)cc(C)c2)(COC(=O)c2cc(C)cc(C)c2)CO[C@H](O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C41H46O8/c1-25-9-26(2)14-33(13-25)37(42)46-21-41(22-47-38(43)34-15-27(3)10-28(4)16-34,23-48-39(44)35-17-29(5)11-30(6)18-35)24-49-40(45)36-19-31(7)12-32(8)20-36/h9-20,37,42H,21-24H2,1-8H3/t37-/m0/s1
InChIKeyWPNAKSHKDPDMGL-QNGWXLTQSA-N
MW666.81 g/mol
LogP7.72
Rot. Bonds13

About [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate

[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate (PubChem CID 137433242) has the molecular formula C41H46O8 and a molecular weight of 666.81 g/mol. Its IUPAC name is [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
PubChem CID137433242
Molecular FormulaC41H46O8
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Name[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(COC(=O)c2cc(C)cc(C)c2)(COC(=O)c2cc(C)cc(C)c2)CO[C@H](O)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C41H46O8/c1-25-9-26(2)14-33(13-25)37(42)46-21-41(22-47-38(43)34-15-27(3)10-28(4)16-34,23-48-39(44)35-17-29(5)11-30(6)18-35)24-49-40(45)36-19-31(7)12-32(8)20-36/h9-20,37,42H,21-24H2,1-8H3/t37-/m0/s1
InChIKeyWPNAKSHKDPDMGL-QNGWXLTQSA-N
XLogP7.72
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate?
The IUPAC name of [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate (CID 137433242) is [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(COC(=O)c2cc(C)cc(C)c2)(COC(=O)c2cc(C)cc(C)c2)CO[C@H](O)c2cc(C)cc(C)c2)c1.
What is the InChIKey of [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate?
The InChIKey is WPNAKSHKDPDMGL-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H46O8/c1-25-9-26(2)14-33(13-25)37(42)46-21-41(22-47-38(43)34-15-27(3)10-28(4)16-34,23-48-39(44)35-17-29(5)11-30(6)18-35)24-49-40(45)36-19-31(7)12-32(8)20-36/h9-20,37,42H,21-24H2,1-8H3/t37-/m0/s1.
What are the key properties of [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate?
[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate has a molecular weight of 666.81 g/mol, XLogP of 7.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 137433242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).