4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol

C12H20O6 — CID 54023025

IUPAC4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol
SMILESOCC(O)(CC1CO1)C(O)(CC1CO1)CC1CO1
InChIInChI=1S/C12H20O6/c13-7-12(15,3-10-6-18-10)11(14,1-8-4-16-8)2-9-5-17-9/h8-10,13-15H,1-7H2
InChIKeyLAGCFTBNHVNOIJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP-1.19
Rot. Bonds8

About 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol

4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol (PubChem CID 54023025) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol.

Molecular Properties

Compound Name4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol
PubChem CID54023025
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol
SMILESOCC(O)(CC1CO1)C(O)(CC1CO1)CC1CO1
InChIInChI=1S/C12H20O6/c13-7-12(15,3-10-6-18-10)11(14,1-8-4-16-8)2-9-5-17-9/h8-10,13-15H,1-7H2
InChIKeyLAGCFTBNHVNOIJ-UHFFFAOYSA-N
XLogP-1.19
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol?
The IUPAC name of 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol (CID 54023025) is 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol.
What is the SMILES notation for 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol?
The canonical SMILES for 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol is OCC(O)(CC1CO1)C(O)(CC1CO1)CC1CO1.
What is the InChIKey of 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol?
The InChIKey is LAGCFTBNHVNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c13-7-12(15,3-10-6-18-10)11(14,1-8-4-16-8)2-9-5-17-9/h8-10,13-15H,1-7H2.
What are the key properties of 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol?
4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol has a molecular weight of 260.29 g/mol, XLogP of -1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)-2,3-bis(oxiran-2-ylmethyl)butane-1,2,3-triol is sourced from PubChem (CID 54023025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).