2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol

C30H46O7 — CID 66721933

IUPAC2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(C(C)(C)O)c(Oc2c(C(C)(C)O)cc(C(C)(C)O)cc2C(C)(C)O)c(C(C)(C)O)c1
InChIInChI=1S/C30H46O7/c1-25(2,31)17-13-19(27(5,6)33)23(20(14-17)28(7,8)34)37-24-21(29(9,10)35)15-18(26(3,4)32)16-22(24)30(11,12)36/h13-16,31-36H,1-12H3
InChIKeyMYKMJQFHHXMMBQ-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.84
Rot. Bonds8

About 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol

2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol (PubChem CID 66721933) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol
PubChem CID66721933
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(C(C)(C)O)c(Oc2c(C(C)(C)O)cc(C(C)(C)O)cc2C(C)(C)O)c(C(C)(C)O)c1
InChIInChI=1S/C30H46O7/c1-25(2,31)17-13-19(27(5,6)33)23(20(14-17)28(7,8)34)37-24-21(29(9,10)35)15-18(26(3,4)32)16-22(24)30(11,12)36/h13-16,31-36H,1-12H3
InChIKeyMYKMJQFHHXMMBQ-UHFFFAOYSA-N
XLogP4.84
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 54.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol?
The IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol (CID 66721933) is 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol?
The canonical SMILES for 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol is CC(C)(O)c1cc(C(C)(C)O)c(Oc2c(C(C)(C)O)cc(C(C)(C)O)cc2C(C)(C)O)c(C(C)(C)O)c1.
What is the InChIKey of 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol?
The InChIKey is MYKMJQFHHXMMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O7/c1-25(2,31)17-13-19(27(5,6)33)23(20(14-17)28(7,8)34)37-24-21(29(9,10)35)15-18(26(3,4)32)16-22(24)30(11,12)36/h13-16,31-36H,1-12H3.
What are the key properties of 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol?
2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol has a molecular weight of 518.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-hydroxypropan-2-yl)-4-[2,4,6-tris(2-hydroxypropan-2-yl)phenoxy]phenyl]propan-2-ol is sourced from PubChem (CID 66721933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).