2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one

C29H44O4S2 — CID 10208233

IUPAC2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one
SMILESCC(C)(CO)CCCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCCC(C)(C)CO)s2)s1
InChIInChI=1S/C29H44O4S2/c1-28(2,20-30)14-7-5-10-24-16-22(32)18-26(34-24)12-9-13-27-19-23(33)17-25(35-27)11-6-8-15-29(3,4)21-31/h16-19,30-31H,5-15,20-21H2,1-4H3
InChIKeyPJPCAVWDMHVCEN-UHFFFAOYSA-N
MW520.80 g/mol
LogP6.17
Rot. Bonds16

About 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one

2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one (PubChem CID 10208233) has the molecular formula C29H44O4S2 and a molecular weight of 520.80 g/mol. Its IUPAC name is 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one.

Molecular Properties

Compound Name2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one
PubChem CID10208233
Molecular FormulaC29H44O4S2
Molecular Weight520.80 g/mol
Exact Mass520.27
IUPAC Name2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one
SMILESCC(C)(CO)CCCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCCC(C)(C)CO)s2)s1
InChIInChI=1S/C29H44O4S2/c1-28(2,20-30)14-7-5-10-24-16-22(32)18-26(34-24)12-9-13-27-19-23(33)17-25(35-27)11-6-8-15-29(3,4)21-31/h16-19,30-31H,5-15,20-21H2,1-4H3
InChIKeyPJPCAVWDMHVCEN-UHFFFAOYSA-N
XLogP6.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one?
The IUPAC name of 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one (CID 10208233) is 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one.
What is the SMILES notation for 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one?
The canonical SMILES for 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one is CC(C)(CO)CCCCc1cc(=O)cc(CCCc2cc(=O)cc(CCCCC(C)(C)CO)s2)s1.
What is the InChIKey of 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one?
The InChIKey is PJPCAVWDMHVCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O4S2/c1-28(2,20-30)14-7-5-10-24-16-22(32)18-26(34-24)12-9-13-27-19-23(33)17-25(35-27)11-6-8-15-29(3,4)21-31/h16-19,30-31H,5-15,20-21H2,1-4H3.
What are the key properties of 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one?
2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one has a molecular weight of 520.80 g/mol, XLogP of 6.17, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one is sourced from PubChem (CID 10208233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).