5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one

C26H38O8S2 — CID 18752765

IUPAC5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCc1cc(=O)c(O)co1)CCS(=O)CCS(=O)CCC(C)(C)CCc1cocc(O)c1=O
InChIInChI=1S/C26H38O8S2/c1-25(2,7-5-19-16-33-17-23(29)24(19)30)9-11-35(31)13-14-36(32)12-10-26(3,4)8-6-20-15-21(27)22(28)18-34-20/h15-18,28-29H,5-14H2,1-4H3
InChIKeyORZRGKMPBVYRDH-UHFFFAOYSA-N
MW542.72 g/mol
LogP3.90
Rot. Bonds15

About 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one

5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one (PubChem CID 18752765) has the molecular formula C26H38O8S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one
PubChem CID18752765
Molecular FormulaC26H38O8S2
Molecular Weight542.72 g/mol
Exact Mass542.20
IUPAC Name5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCc1cc(=O)c(O)co1)CCS(=O)CCS(=O)CCC(C)(C)CCc1cocc(O)c1=O
InChIInChI=1S/C26H38O8S2/c1-25(2,7-5-19-16-33-17-23(29)24(19)30)9-11-35(31)13-14-36(32)12-10-26(3,4)8-6-20-15-21(27)22(28)18-34-20/h15-18,28-29H,5-14H2,1-4H3
InChIKeyORZRGKMPBVYRDH-UHFFFAOYSA-N
XLogP3.90
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one (CID 18752765) is 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one is CC(C)(CCc1cc(=O)c(O)co1)CCS(=O)CCS(=O)CCC(C)(C)CCc1cocc(O)c1=O.
What is the InChIKey of 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one?
The InChIKey is ORZRGKMPBVYRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8S2/c1-25(2,7-5-19-16-33-17-23(29)24(19)30)9-11-35(31)13-14-36(32)12-10-26(3,4)8-6-20-15-21(27)22(28)18-34-20/h15-18,28-29H,5-14H2,1-4H3.
What are the key properties of 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one?
5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one has a molecular weight of 542.72 g/mol, XLogP of 3.90, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentyl]sulfinylethylsulfinyl]-3,3-dimethylpentyl]pyran-4-one is sourced from PubChem (CID 18752765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).