(2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol

C12H22O2 — CID 58297741

IUPAC(2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol
SMILESC=C[C@@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H22O2/c1-5-8(3)7-11-12(14-11)9(4)10(13)6-2/h5,8-13H,1,6-7H2,2-4H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeyAQHMLKRYFIAXTQ-LDMBFOFVSA-N
MW198.31 g/mol
LogP2.37
Rot. Bonds6

About (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol

(2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol (PubChem CID 58297741) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol
PubChem CID58297741
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol
SMILESC=C[C@@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H22O2/c1-5-8(3)7-11-12(14-11)9(4)10(13)6-2/h5,8-13H,1,6-7H2,2-4H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeyAQHMLKRYFIAXTQ-LDMBFOFVSA-N
XLogP2.37
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol?
The IUPAC name of (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol (CID 58297741) is (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol.
What is the SMILES notation for (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol?
The canonical SMILES for (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol is C=C[C@@H](C)C[C@@H]1O[C@@H]1[C@H](C)[C@@H](O)CC.
What is the InChIKey of (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol?
The InChIKey is AQHMLKRYFIAXTQ-LDMBFOFVSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-8(3)7-11-12(14-11)9(4)10(13)6-2/h5,8-13H,1,6-7H2,2-4H3/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol?
(2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol has a molecular weight of 198.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2R,3S)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol is sourced from PubChem (CID 58297741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).