2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one

C26H36O4S2 — CID 59984688

IUPAC2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one
SMILESCC(C)(CO)CCCc1cc(=O)cc(/C=C\c2cc(=O)cc(CCCC(C)(C)CO)s2)s1
InChIInChI=1S/C26H36O4S2/c1-25(2,17-27)11-5-7-21-13-19(29)15-23(31-21)9-10-24-16-20(30)14-22(32-24)8-6-12-26(3,4)18-28/h9-10,13-16,27-28H,5-8,11-12,17-18H2,1-4H3/b10-9-
InChIKeyCIOXLTDRPXHVIR-KTKRTIGZSA-N
MW476.70 g/mol
LogP5.38
Rot. Bonds12

About 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one

2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one (PubChem CID 59984688) has the molecular formula C26H36O4S2 and a molecular weight of 476.70 g/mol. Its IUPAC name is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one.

Molecular Properties

Compound Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one
PubChem CID59984688
Molecular FormulaC26H36O4S2
Molecular Weight476.70 g/mol
Exact Mass476.21
IUPAC Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one
SMILESCC(C)(CO)CCCc1cc(=O)cc(/C=C\c2cc(=O)cc(CCCC(C)(C)CO)s2)s1
InChIInChI=1S/C26H36O4S2/c1-25(2,17-27)11-5-7-21-13-19(29)15-23(31-21)9-10-24-16-20(30)14-22(32-24)8-6-12-26(3,4)18-28/h9-10,13-16,27-28H,5-8,11-12,17-18H2,1-4H3/b10-9-
InChIKeyCIOXLTDRPXHVIR-KTKRTIGZSA-N
XLogP5.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one?
The IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one (CID 59984688) is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one.
What is the SMILES notation for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one?
The canonical SMILES for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one is CC(C)(CO)CCCc1cc(=O)cc(/C=C\c2cc(=O)cc(CCCC(C)(C)CO)s2)s1.
What is the InChIKey of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one?
The InChIKey is CIOXLTDRPXHVIR-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H36O4S2/c1-25(2,17-27)11-5-7-21-13-19(29)15-23(31-21)9-10-24-16-20(30)14-22(32-24)8-6-12-26(3,4)18-28/h9-10,13-16,27-28H,5-8,11-12,17-18H2,1-4H3/b10-9-.
What are the key properties of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one?
2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one has a molecular weight of 476.70 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one is sourced from PubChem (CID 59984688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).