6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol

C28H54O4S2 — CID 18752547

IUPAC6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCC1CCCC(CCC2CCCC(CCCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C28H54O4S2/c1-27(2,21-29)19-7-5-11-23-13-9-15-25(33(23)31)17-18-26-16-10-14-24(34(26)32)12-6-8-20-28(3,4)22-30/h23-26,29-30H,5-22H2,1-4H3
InChIKeyADYIUZWEJVFNAD-UHFFFAOYSA-N
MW518.87 g/mol
LogP6.26
Rot. Bonds15

About 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol

6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol (PubChem CID 18752547) has the molecular formula C28H54O4S2 and a molecular weight of 518.87 g/mol. Its IUPAC name is 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol
PubChem CID18752547
Molecular FormulaC28H54O4S2
Molecular Weight518.87 g/mol
Exact Mass518.35
IUPAC Name6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCC1CCCC(CCC2CCCC(CCCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C28H54O4S2/c1-27(2,21-29)19-7-5-11-23-13-9-15-25(33(23)31)17-18-26-16-10-14-24(34(26)32)12-6-8-20-28(3,4)22-30/h23-26,29-30H,5-22H2,1-4H3
InChIKeyADYIUZWEJVFNAD-UHFFFAOYSA-N
XLogP6.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol?
The IUPAC name of 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol (CID 18752547) is 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol?
The canonical SMILES for 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol is CC(C)(CO)CCCCC1CCCC(CCC2CCCC(CCCCC(C)(C)CO)S2=O)S1=O.
What is the InChIKey of 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol?
The InChIKey is ADYIUZWEJVFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4S2/c1-27(2,21-29)19-7-5-11-23-13-9-15-25(33(23)31)17-18-26-16-10-14-24(34(26)32)12-6-8-20-28(3,4)22-30/h23-26,29-30H,5-22H2,1-4H3.
What are the key properties of 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol?
6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol has a molecular weight of 518.87 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[6-(6-hydroxy-5,5-dimethylhexyl)-1-oxothian-2-yl]ethyl]-1-oxothian-2-yl]-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 18752547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).