(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol

C7H18O7 — CID 87640100

IUPAC(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
SMILESOCC(O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C4H10O4.C3H8O3/c5-1-3(7)4(8)2-6;4-1-3(6)2-5/h3-8H,1-2H2;3-6H,1-2H2/t3-,4+;
InChIKeyXBJMQLRJKLDOKY-HKTIBRIUSA-N
MW214.21 g/mol
LogP-3.98
Rot. Bonds5

About (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol

(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol (PubChem CID 87640100) has the molecular formula C7H18O7 and a molecular weight of 214.21 g/mol. Its IUPAC name is (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
PubChem CID87640100
Molecular FormulaC7H18O7
Molecular Weight214.21 g/mol
Exact Mass214.11
IUPAC Name(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
SMILESOCC(O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C4H10O4.C3H8O3/c5-1-3(7)4(8)2-6;4-1-3(6)2-5/h3-8H,1-2H2;3-6H,1-2H2/t3-,4+;
InChIKeyXBJMQLRJKLDOKY-HKTIBRIUSA-N
XLogP-3.98
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.21
LogP ≤ 5-3.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol?
The IUPAC name of (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol (CID 87640100) is (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol.
What is the SMILES notation for (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol?
The canonical SMILES for (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol is OCC(O)CO.OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol?
The InChIKey is XBJMQLRJKLDOKY-HKTIBRIUSA-N. The full InChI is InChI=1S/C4H10O4.C3H8O3/c5-1-3(7)4(8)2-6;4-1-3(6)2-5/h3-8H,1-2H2;3-6H,1-2H2/t3-,4+;.
What are the key properties of (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol?
(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol has a molecular weight of 214.21 g/mol, XLogP of -3.98, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol is sourced from PubChem (CID 87640100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).