1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol

C30H42O6S4 — CID 23389478

IUPAC1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(-c2cc(C)c(OCC(O)COCC3SCCS3)c(C)c2)cc(C)c1OCC(O)COCC1SCCS1
InChIInChI=1S/C30H42O6S4/c1-19-9-23(10-20(2)29(19)35-15-25(31)13-33-17-27-37-5-6-38-27)24-11-21(3)30(22(4)12-24)36-16-26(32)14-34-18-28-39-7-8-40-28/h9-12,25-28,31-32H,5-8,13-18H2,1-4H3
InChIKeyGEODBVKCIWJHMV-UHFFFAOYSA-N
MW626.93 g/mol
LogP5.71
Rot. Bonds15

About 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol

1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol (PubChem CID 23389478) has the molecular formula C30H42O6S4 and a molecular weight of 626.93 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol
PubChem CID23389478
Molecular FormulaC30H42O6S4
Molecular Weight626.93 g/mol
Exact Mass626.19
IUPAC Name1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(-c2cc(C)c(OCC(O)COCC3SCCS3)c(C)c2)cc(C)c1OCC(O)COCC1SCCS1
InChIInChI=1S/C30H42O6S4/c1-19-9-23(10-20(2)29(19)35-15-25(31)13-33-17-27-37-5-6-38-27)24-11-21(3)30(22(4)12-24)36-16-26(32)14-34-18-28-39-7-8-40-28/h9-12,25-28,31-32H,5-8,13-18H2,1-4H3
InChIKeyGEODBVKCIWJHMV-UHFFFAOYSA-N
XLogP5.71
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol (CID 23389478) is 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol is Cc1cc(-c2cc(C)c(OCC(O)COCC3SCCS3)c(C)c2)cc(C)c1OCC(O)COCC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol?
The InChIKey is GEODBVKCIWJHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6S4/c1-19-9-23(10-20(2)29(19)35-15-25(31)13-33-17-27-37-5-6-38-27)24-11-21(3)30(22(4)12-24)36-16-26(32)14-34-18-28-39-7-8-40-28/h9-12,25-28,31-32H,5-8,13-18H2,1-4H3.
What are the key properties of 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol?
1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol has a molecular weight of 626.93 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-ylmethoxy)-3-[4-[4-[3-(1,3-dithiolan-2-ylmethoxy)-2-hydroxypropoxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 23389478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).