(2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol

C12H22O3 — CID 56974379

IUPAC(2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol
SMILESC[C@H]([C@@H]1O[C@H]1C[C@@H]1CCCOC1)[C@H](C)O
InChIInChI=1S/C12H22O3/c1-8(9(2)13)12-11(15-12)6-10-4-3-5-14-7-10/h8-13H,3-7H2,1-2H3/t8-,9-,10-,11-,12-/m0/s1
InChIKeyIBKACMAXMAHYSL-HTFCKZLJSA-N
MW214.30 g/mol
LogP1.59
Rot. Bonds4

About (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol

(2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol (PubChem CID 56974379) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol
PubChem CID56974379
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol
SMILESC[C@H]([C@@H]1O[C@H]1C[C@@H]1CCCOC1)[C@H](C)O
InChIInChI=1S/C12H22O3/c1-8(9(2)13)12-11(15-12)6-10-4-3-5-14-7-10/h8-13H,3-7H2,1-2H3/t8-,9-,10-,11-,12-/m0/s1
InChIKeyIBKACMAXMAHYSL-HTFCKZLJSA-N
XLogP1.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol with MolForge

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Related Compounds

CID 139583645
CID 139583645
3-Butyl-5-methyloxan-4-ol
CID 85799495
3-(5,6-Dimethyloxan-2-yl)propan-1-ol
CID 134834799
3-Butyl-4-hydroxytetrahydropyran
CID 90995016
cis-3-Butyltetrahydro-2h-pyran-4-ol
CID 134159604
3-Pentyloxan-4-ol
CID 71391872
(2S,3R,4R,5S)-2-(2-fluoropropyl)-5-[[(2S,3S)-3-[(2S)-2-hydroxypropyl]oxiran-2-yl]methyl]oxane-3,4-diol
CID 141828308
2-Ethyl-6-(oxiran-2-yl)hexane-1,3-diol
CID 88519550
2-(3-Methylbutyl)oxan-4-ol
CID 131071462
(2R,3R)-3-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-methoxy-2-methylpropan-1-ol
CID 10535234
(2R,3S)-3-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-methoxy-2-methylpropan-1-ol
CID 10607329
4-[(2S,5R,6S)-5-methyl-6-pentan-3-yloxan-2-yl]butan-1-ol
CID 11139313

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol?
The IUPAC name of (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol (CID 56974379) is (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol.
What is the SMILES notation for (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol?
The canonical SMILES for (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol is C[C@H]([C@@H]1O[C@H]1C[C@@H]1CCCOC1)[C@H](C)O.
What is the InChIKey of (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol?
The InChIKey is IBKACMAXMAHYSL-HTFCKZLJSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(9(2)13)12-11(15-12)6-10-4-3-5-14-7-10/h8-13H,3-7H2,1-2H3/t8-,9-,10-,11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol?
(2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol has a molecular weight of 214.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2S,3S)-3-[[(3S)-oxan-3-yl]methyl]oxiran-2-yl]butan-2-ol is sourced from PubChem (CID 56974379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).