(2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one

C26H53O9+ — CID 158542366

IUPAC(2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CC(C)CC1(C)OCC(C2COC(C)(CC(C)C)O2)O1.OC[C@@H](O)[C@@H](O)CO.[H+]
InChIInChI=1S/C16H30O4.C6H12O.C4H10O4/c1-11(2)7-15(5)17-9-13(19-15)14-10-18-16(6,20-14)8-12(3)4;1-5(2)4-6(3)7;5-1-3(7)4(8)2-6/h11-14H,7-10H2,1-6H3;5H,4H2,1-3H3;3-8H,1-2H2/p+1/t;;3-,4+
InChIKeyHORLJQIZDPEVSL-JSJXIPOSSA-O
MW509.70 g/mol
LogP2.77
Rot. Bonds10

About (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one

(2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one (PubChem CID 158542366) has the molecular formula C26H53O9+ and a molecular weight of 509.70 g/mol. Its IUPAC name is (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one.

Molecular Properties

Compound Name(2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one
PubChem CID158542366
Molecular FormulaC26H53O9+
Molecular Weight509.70 g/mol
Exact Mass509.37
IUPAC Name(2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one
SMILESCC(=O)CC(C)C.CC(C)CC1(C)OCC(C2COC(C)(CC(C)C)O2)O1.OC[C@@H](O)[C@@H](O)CO.[H+]
InChIInChI=1S/C16H30O4.C6H12O.C4H10O4/c1-11(2)7-15(5)17-9-13(19-15)14-10-18-16(6,20-14)8-12(3)4;1-5(2)4-6(3)7;5-1-3(7)4(8)2-6/h11-14H,7-10H2,1-6H3;5H,4H2,1-3H3;3-8H,1-2H2/p+1/t;;3-,4+
InChIKeyHORLJQIZDPEVSL-JSJXIPOSSA-O
XLogP2.77
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one?
The IUPAC name of (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one (CID 158542366) is (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one.
What is the SMILES notation for (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one?
The canonical SMILES for (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one is CC(=O)CC(C)C.CC(C)CC1(C)OCC(C2COC(C)(CC(C)C)O2)O1.OC[C@@H](O)[C@@H](O)CO.[H+].
What is the InChIKey of (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one?
The InChIKey is HORLJQIZDPEVSL-JSJXIPOSSA-O. The full InChI is InChI=1S/C16H30O4.C6H12O.C4H10O4/c1-11(2)7-15(5)17-9-13(19-15)14-10-18-16(6,20-14)8-12(3)4;1-5(2)4-6(3)7;5-1-3(7)4(8)2-6/h11-14H,7-10H2,1-6H3;5H,4H2,1-3H3;3-8H,1-2H2/p+1/t;;3-,4+.
What are the key properties of (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one?
(2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one has a molecular weight of 509.70 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-butane-1,2,3,4-tetrol;hydron;2-methyl-4-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]-2-(2-methylpropyl)-1,3-dioxolane;4-methylpentan-2-one is sourced from PubChem (CID 158542366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).