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

C27H40O8S2 — CID 18752576

IUPAC5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C27H40O8S2/c1-26(2,16-20-14-22(28)24(30)18-34-20)8-5-10-36(32)12-7-13-37(33)11-6-9-27(3,4)17-21-15-23(29)25(31)19-35-21/h14-15,18-19,30-31H,5-13,16-17H2,1-4H3
InChIKeyDOLBRWRLCDCMPK-UHFFFAOYSA-N
MW556.74 g/mol
LogP4.29
Rot. Bonds16

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

5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one (PubChem CID 18752576) has the molecular formula C27H40O8S2 and a molecular weight of 556.74 g/mol. Its IUPAC name is 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one
PubChem CID18752576
Molecular FormulaC27H40O8S2
Molecular Weight556.74 g/mol
Exact Mass556.22
IUPAC Name5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C27H40O8S2/c1-26(2,16-20-14-22(28)24(30)18-34-20)8-5-10-36(32)12-7-13-37(33)11-6-9-27(3,4)17-21-15-23(29)25(31)19-35-21/h14-15,18-19,30-31H,5-13,16-17H2,1-4H3
InChIKeyDOLBRWRLCDCMPK-UHFFFAOYSA-N
XLogP4.29
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.29
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-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one (CID 18752576) is 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one is CC(C)(CCCS(=O)CCCS(=O)CCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one?
The InChIKey is DOLBRWRLCDCMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8S2/c1-26(2,16-20-14-22(28)24(30)18-34-20)8-5-10-36(32)12-7-13-37(33)11-6-9-27(3,4)17-21-15-23(29)25(31)19-35-21/h14-15,18-19,30-31H,5-13,16-17H2,1-4H3.
What are the key properties of 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one?
5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one has a molecular weight of 556.74 g/mol, XLogP of 4.29, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]pyran-4-one is sourced from PubChem (CID 18752576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).