(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol

C7H14O3 — CID 130928747

IUPAC(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol
SMILESCC(C)[C@@H](O)[C@H](O)[C@@H]1CO1
InChIInChI=1S/C7H14O3/c1-4(2)6(8)7(9)5-3-10-5/h4-9H,3H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyMPIRGCDKHIWFSS-RRKCRQDMSA-N
MW146.19 g/mol
LogP-0.24
Rot. Bonds3

About (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol

(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol (PubChem CID 130928747) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol
PubChem CID130928747
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol
SMILESCC(C)[C@@H](O)[C@H](O)[C@@H]1CO1
InChIInChI=1S/C7H14O3/c1-4(2)6(8)7(9)5-3-10-5/h4-9H,3H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyMPIRGCDKHIWFSS-RRKCRQDMSA-N
XLogP-0.24
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol?
The IUPAC name of (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol (CID 130928747) is (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol.
What is the SMILES notation for (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol?
The canonical SMILES for (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol is CC(C)[C@@H](O)[C@H](O)[C@@H]1CO1.
What is the InChIKey of (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol?
The InChIKey is MPIRGCDKHIWFSS-RRKCRQDMSA-N. The full InChI is InChI=1S/C7H14O3/c1-4(2)6(8)7(9)5-3-10-5/h4-9H,3H2,1-2H3/t5-,6+,7+/m0/s1.
What are the key properties of (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol?
(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol has a molecular weight of 146.19 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol is sourced from PubChem (CID 130928747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).