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

C12H20O3 — CID 171561778

IUPAC(2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
SMILESC#C[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H20O3/c1-5-9(13)8(3)11-10(15-11)7-12(4,14)6-2/h2,8-11,13-14H,5,7H2,1,3-4H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyGPVIJADTCHFMFJ-ROHXPCBUSA-N
MW212.29 g/mol
LogP0.94
Rot. Bonds5

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

(2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol (PubChem CID 171561778) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
PubChem CID171561778
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol
SMILESC#C[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC
InChIInChI=1S/C12H20O3/c1-5-9(13)8(3)11-10(15-11)7-12(4,14)6-2/h2,8-11,13-14H,5,7H2,1,3-4H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyGPVIJADTCHFMFJ-ROHXPCBUSA-N
XLogP0.94
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;(2R,3S)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-ol
CID 159007452
17-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6,10,12,16-tetramethylheptadecane-1,3,6-triol
CID 141054594
2-butan-2-yl-3-(2,2-dimethylbutyl)oxirane
CID 91269465
(2R)-3-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-2-hydroxy-2-methylpropanal
CID 90440610
(1R,2R)-1-[(2S,3S)-3-[(2S,3R)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methylbut-3-yn-1-ol
CID 172717117
4-amino-5,5-dimethylhexan-3-ol
CID 164650293
(2R,3S)-2-[(2R)-oxiran-2-yl]pentan-3-ol
CID 175884544
(3S,4R)-4-tert-butylhex-5-yn-3-ol
CID 130610341
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 88973826
(4R,7R,8R,9Z,11R,12R)-4,7,8-trihydroxy-12-[(2E,4E,6S)-6-hydroxy-7-[(2R,3R)-3-[(2S,3R)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 163019940
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2S,3S)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 156653695
[(2S,3S,4Z,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 167526426

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
The IUPAC name of (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol (CID 171561778) is (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol.
What is the SMILES notation for (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
The canonical SMILES for (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol is C#C[C@](C)(O)C[C@H]1O[C@@H]1[C@H](C)[C@@H](O)CC.
What is the InChIKey of (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
The InChIKey is GPVIJADTCHFMFJ-ROHXPCBUSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-9(13)8(3)11-10(15-11)7-12(4,14)6-2/h2,8-11,13-14H,5,7H2,1,3-4H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol?
(2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol has a molecular weight of 212.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(2R,3R)-3-[(2R)-2-hydroxy-2-methylbut-3-ynyl]oxiran-2-yl]pentan-3-ol is sourced from PubChem (CID 171561778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).