6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol

C21H28O4 — CID 161010907

IUPAC6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])C([2H])([2H])CC([2H])([2H])C([2H])(O)COc2cccc(C)c2)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C21H28O4/c1-16-7-6-10-19(13-16)25-15-18(22)9-5-4-8-17-11-12-20(23-2)21(14-17)24-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3/i2D3,3D3,4D2,8D2,9D2,18D
InChIKeyOXAGHCVBQFNTPQ-VCODTBNXSA-N
MW357.53 g/mol
LogP4.16
Rot. Bonds12

About 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol

6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol (PubChem CID 161010907) has the molecular formula C21H28O4 and a molecular weight of 357.53 g/mol. Its IUPAC name is 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol.

Molecular Properties

Compound Name6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
PubChem CID161010907
Molecular FormulaC21H28O4
Molecular Weight357.53 g/mol
Exact Mass357.28
IUPAC Name6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])C([2H])([2H])CC([2H])([2H])C([2H])(O)COc2cccc(C)c2)cc1OC([2H])([2H])[2H]
InChIInChI=1S/C21H28O4/c1-16-7-6-10-19(13-16)25-15-18(22)9-5-4-8-17-11-12-20(23-2)21(14-17)24-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3/i2D3,3D3,4D2,8D2,9D2,18D
InChIKeyOXAGHCVBQFNTPQ-VCODTBNXSA-N
XLogP4.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol?
The IUPAC name of 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol (CID 161010907) is 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol.
What is the SMILES notation for 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol?
The canonical SMILES for 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol is [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])C([2H])([2H])CC([2H])([2H])C([2H])(O)COc2cccc(C)c2)cc1OC([2H])([2H])[2H].
What is the InChIKey of 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol?
The InChIKey is OXAGHCVBQFNTPQ-VCODTBNXSA-N. The full InChI is InChI=1S/C21H28O4/c1-16-7-6-10-19(13-16)25-15-18(22)9-5-4-8-17-11-12-20(23-2)21(14-17)24-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3/i2D3,3D3,4D2,8D2,9D2,18D.
What are the key properties of 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol?
6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol has a molecular weight of 357.53 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol is sourced from PubChem (CID 161010907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).