1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

C47H60O7 — CID 58330220

IUPAC1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC(O)COc1c(C)cc(C(C)(C)c2cc(C)c(OCC3CO3)c(C)c2)cc1C
InChIInChI=1S/C47H60O7/c1-27-13-35(46(9,10)37-17-31(5)44(32(6)18-37)53-25-40-23-49-40)14-28(2)42(27)51-21-39(48)22-52-43-29(3)15-36(16-30(43)4)47(11,12)38-19-33(7)45(34(8)20-38)54-26-41-24-50-41/h13-20,39-41,48H,21-26H2,1-12H3
InChIKeyYMDYPIGVFHOWEE-UHFFFAOYSA-N
MW736.99 g/mol
LogP9.18
Rot. Bonds16

About 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (PubChem CID 58330220) has the molecular formula C47H60O7 and a molecular weight of 736.99 g/mol. Its IUPAC name is 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
PubChem CID58330220
Molecular FormulaC47H60O7
Molecular Weight736.99 g/mol
Exact Mass736.43
IUPAC Name1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC(O)COc1c(C)cc(C(C)(C)c2cc(C)c(OCC3CO3)c(C)c2)cc1C
InChIInChI=1S/C47H60O7/c1-27-13-35(46(9,10)37-17-31(5)44(32(6)18-37)53-25-40-23-49-40)14-28(2)42(27)51-21-39(48)22-52-43-29(3)15-36(16-30(43)4)47(11,12)38-19-33(7)45(34(8)20-38)54-26-41-24-50-41/h13-20,39-41,48H,21-26H2,1-12H3
InChIKeyYMDYPIGVFHOWEE-UHFFFAOYSA-N
XLogP9.18
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.99
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (CID 58330220) is 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC(O)COc1c(C)cc(C(C)(C)c2cc(C)c(OCC3CO3)c(C)c2)cc1C.
What is the InChIKey of 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The InChIKey is YMDYPIGVFHOWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O7/c1-27-13-35(46(9,10)37-17-31(5)44(32(6)18-37)53-25-40-23-49-40)14-28(2)42(27)51-21-39(48)22-52-43-29(3)15-36(16-30(43)4)47(11,12)38-19-33(7)45(34(8)20-38)54-26-41-24-50-41/h13-20,39-41,48H,21-26H2,1-12H3.
What are the key properties of 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol has a molecular weight of 736.99 g/mol, XLogP of 9.18, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 58330220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).