[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol

C9H16O3 — CID 88891624

IUPAC[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol
SMILESC[C@@H]1CC(C(O)C2CO2)O[C@H]1C
InChIInChI=1S/C9H16O3/c1-5-3-7(12-6(5)2)9(10)8-4-11-8/h5-10H,3-4H2,1-2H3/t5-,6+,7?,8?,9?/m1/s1
InChIKeyTWCIMIRRZNZEEB-IEIIBKRVSA-N
MW172.22 g/mol
LogP0.56
Rot. Bonds2

About [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol

[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol (PubChem CID 88891624) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol.

Molecular Properties

Compound Name[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol
PubChem CID88891624
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol
SMILESC[C@@H]1CC(C(O)C2CO2)O[C@H]1C
InChIInChI=1S/C9H16O3/c1-5-3-7(12-6(5)2)9(10)8-4-11-8/h5-10H,3-4H2,1-2H3/t5-,6+,7?,8?,9?/m1/s1
InChIKeyTWCIMIRRZNZEEB-IEIIBKRVSA-N
XLogP0.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxiranemethanol, 3-methyl-3-(4,8,12-trimethyltridecyl)-
CID 10990611
(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol
CID 122196278
2-(5-Methyl-5-(oxiran-2-yl)-tetrahydrofuran-2-yl)propan-1-ol
CID 91264076
[3-(5-Methylhexyl)oxiran-2-YL]methanol
CID 14102157
Npc150445
CID 537453
3-Furanol, tetrahydro-5-isobutyl-5-methyl-
CID 34708
(2S)-2-[(2R,5S)-5-methyl-5-[(2R)-oxiran-2-yl]oxolan-2-yl]propan-1-ol
CID 163195082
[3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]methanol
CID 468705
Oxiranemethanol, 3-[2-(3,3-dimethyloxiranyl)ethyl]-3-methyl-
CID 10965234
5-IsoPropyl-2-hydroxymethyl-tetrahydrofuran
CID 15262858
2-(5-Ethyl-5-methyltetrahydrofuran-2-yl)propan-2-ol
CID 5317140
Toblerol A
CID 138966608

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol?
The IUPAC name of [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol (CID 88891624) is [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol.
What is the SMILES notation for [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol?
The canonical SMILES for [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol is C[C@@H]1CC(C(O)C2CO2)O[C@H]1C.
What is the InChIKey of [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol?
The InChIKey is TWCIMIRRZNZEEB-IEIIBKRVSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-3-7(12-6(5)2)9(10)8-4-11-8/h5-10H,3-4H2,1-2H3/t5-,6+,7?,8?,9?/m1/s1.
What are the key properties of [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol?
[(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol has a molecular weight of 172.22 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dimethyloxolan-2-yl]-(oxiran-2-yl)methanol is sourced from PubChem (CID 88891624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).