5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol

C30H48O4S2 — CID 18752573

IUPAC5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC1(C)C=C(/C=C/C2=CC(C)(C)C=C(CCCC(C)(C)CO)S2=O)S(=O)C(CCCC(C)(C)CO)=C1
InChIInChI=1S/C30H48O4S2/c1-27(2,21-31)15-9-11-23-17-29(5,6)19-25(35(23)33)13-14-26-20-30(7,8)18-24(36(26)34)12-10-16-28(3,4)22-32/h13-14,17-20,31-32H,9-12,15-16,21-22H2,1-8H3/b14-13+
InChIKeyWGGBWPFMLLKFKS-BUHFOSPRSA-N
MW536.84 g/mol
LogP7.03
Rot. Bonds12

About 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol

5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol (PubChem CID 18752573) has the molecular formula C30H48O4S2 and a molecular weight of 536.84 g/mol. Its IUPAC name is 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol
PubChem CID18752573
Molecular FormulaC30H48O4S2
Molecular Weight536.84 g/mol
Exact Mass536.30
IUPAC Name5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol
SMILESCC1(C)C=C(/C=C/C2=CC(C)(C)C=C(CCCC(C)(C)CO)S2=O)S(=O)C(CCCC(C)(C)CO)=C1
InChIInChI=1S/C30H48O4S2/c1-27(2,21-31)15-9-11-23-17-29(5,6)19-25(35(23)33)13-14-26-20-30(7,8)18-24(36(26)34)12-10-16-28(3,4)22-32/h13-14,17-20,31-32H,9-12,15-16,21-22H2,1-8H3/b14-13+
InChIKeyWGGBWPFMLLKFKS-BUHFOSPRSA-N
XLogP7.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol?
The IUPAC name of 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol (CID 18752573) is 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol is CC1(C)C=C(/C=C/C2=CC(C)(C)C=C(CCCC(C)(C)CO)S2=O)S(=O)C(CCCC(C)(C)CO)=C1.
What is the InChIKey of 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol?
The InChIKey is WGGBWPFMLLKFKS-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H48O4S2/c1-27(2,21-31)15-9-11-23-17-29(5,6)19-25(35(23)33)13-14-26-20-30(7,8)18-24(36(26)34)12-10-16-28(3,4)22-32/h13-14,17-20,31-32H,9-12,15-16,21-22H2,1-8H3/b14-13+.
What are the key properties of 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol?
5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol has a molecular weight of 536.84 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 18752573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).