6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol

C27H52O4S2 — CID 18752512

IUPAC6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCC1CCC(CCCC2CCC(CCCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C27H52O4S2/c1-26(2,20-28)18-7-5-10-22-14-16-24(32(22)30)12-9-13-25-17-15-23(33(25)31)11-6-8-19-27(3,4)21-29/h22-25,28-29H,5-21H2,1-4H3
InChIKeyDTQCQRYHNUSFRS-UHFFFAOYSA-N
MW504.84 g/mol
LogP5.87
Rot. Bonds16

About 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol

6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol (PubChem CID 18752512) has the molecular formula C27H52O4S2 and a molecular weight of 504.84 g/mol. Its IUPAC name is 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol
PubChem CID18752512
Molecular FormulaC27H52O4S2
Molecular Weight504.84 g/mol
Exact Mass504.33
IUPAC Name6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCC1CCC(CCCC2CCC(CCCCC(C)(C)CO)S2=O)S1=O
InChIInChI=1S/C27H52O4S2/c1-26(2,20-28)18-7-5-10-22-14-16-24(32(22)30)12-9-13-25-17-15-23(33(25)31)11-6-8-19-27(3,4)21-29/h22-25,28-29H,5-21H2,1-4H3
InChIKeyDTQCQRYHNUSFRS-UHFFFAOYSA-N
XLogP5.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 55.87
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-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol?
The IUPAC name of 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol (CID 18752512) is 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol?
The canonical SMILES for 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol is CC(C)(CO)CCCCC1CCC(CCCC2CCC(CCCCC(C)(C)CO)S2=O)S1=O.
What is the InChIKey of 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol?
The InChIKey is DTQCQRYHNUSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4S2/c1-26(2,20-28)18-7-5-10-22-14-16-24(32(22)30)12-9-13-25-17-15-23(33(25)31)11-6-8-19-27(3,4)21-29/h22-25,28-29H,5-21H2,1-4H3.
What are the key properties of 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol?
6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol has a molecular weight of 504.84 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-[5-(6-hydroxy-5,5-dimethylhexyl)-1-oxothiolan-2-yl]propyl]-1-oxothiolan-2-yl]-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 18752512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).