1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol

C13H28O7 — CID 87087604

IUPAC1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol
SMILESCC(O)C(C)(O)COCC(C)(O)COCC(C)(O)CO
InChIInChI=1S/C13H28O7/c1-10(15)13(4,18)9-20-8-12(3,17)7-19-6-11(2,16)5-14/h10,14-18H,5-9H2,1-4H3
InChIKeyYOOSXVNQSZVDIE-UHFFFAOYSA-N
MW296.36 g/mol
LogP-1.35
Rot. Bonds10

About 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol

1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol (PubChem CID 87087604) has the molecular formula C13H28O7 and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol.

Molecular Properties

Compound Name1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol
PubChem CID87087604
Molecular FormulaC13H28O7
Molecular Weight296.36 g/mol
Exact Mass296.18
IUPAC Name1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol
SMILESCC(O)C(C)(O)COCC(C)(O)COCC(C)(O)CO
InChIInChI=1S/C13H28O7/c1-10(15)13(4,18)9-20-8-12(3,17)7-19-6-11(2,16)5-14/h10,14-18H,5-9H2,1-4H3
InChIKeyYOOSXVNQSZVDIE-UHFFFAOYSA-N
XLogP-1.35
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol?
The IUPAC name of 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol (CID 87087604) is 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol.
What is the SMILES notation for 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol?
The canonical SMILES for 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol is CC(O)C(C)(O)COCC(C)(O)COCC(C)(O)CO.
What is the InChIKey of 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol?
The InChIKey is YOOSXVNQSZVDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O7/c1-10(15)13(4,18)9-20-8-12(3,17)7-19-6-11(2,16)5-14/h10,14-18H,5-9H2,1-4H3.
What are the key properties of 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol?
1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol has a molecular weight of 296.36 g/mol, XLogP of -1.35, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydroxy-2-methylpropoxy)-2-hydroxy-2-methylpropoxy]-2-methylbutane-2,3-diol is sourced from PubChem (CID 87087604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).