(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol

C9H18O2 — CID 125461857

IUPAC(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol
SMILESCC(C)(C)[C@@](C)(O)C[C@@H]1CO1
InChIInChI=1S/C9H18O2/c1-8(2,3)9(4,10)5-7-6-11-7/h7,10H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeyMTLGPDHRHUTWHB-APPZFPTMSA-N
MW158.24 g/mol
LogP1.57
Rot. Bonds2

About (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol

(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol (PubChem CID 125461857) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol
PubChem CID125461857
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol
SMILESCC(C)(C)[C@@](C)(O)C[C@@H]1CO1
InChIInChI=1S/C9H18O2/c1-8(2,3)9(4,10)5-7-6-11-7/h7,10H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeyMTLGPDHRHUTWHB-APPZFPTMSA-N
XLogP1.57
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,2-dimethylpropyl)oxirane
CID 15053925
1-(dioxiran-3-yl)-2-methyl-3-(oxiran-2-yl)propan-2-ol
CID 87133651
(2S)-2-[2-methyl-2-[2-methyl-1-[(2S)-oxiran-2-yl]propan-2-yl]oxypropyl]oxirane
CID 87603297
2-[2-methyl-2-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxypropyl]oxirane
CID 23618197
1-(oxiran-2-yl)-2-phenylpropan-2-ol
CID 11644018
3-methyl-1,4-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)butan-2-ol
CID 175072964
2-(2-methoxy-2-methylpropyl)oxirane
CID 18626422
2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine
CID 175809508
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctyl)oxirane
CID 173040236
2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
CID 140676181
2-(2-methoxy-2-methylbutyl)oxirane
CID 88854677
2-(2,2,2-trifluoroethyl)oxirane
CID 2782635

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol?
The IUPAC name of (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol (CID 125461857) is (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol?
The canonical SMILES for (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol is CC(C)(C)[C@@](C)(O)C[C@@H]1CO1.
What is the InChIKey of (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol?
The InChIKey is MTLGPDHRHUTWHB-APPZFPTMSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2,3)9(4,10)5-7-6-11-7/h7,10H,5-6H2,1-4H3/t7-,9+/m1/s1.
What are the key properties of (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol?
(2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol has a molecular weight of 158.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3-trimethyl-1-[(2R)-oxiran-2-yl]butan-2-ol is sourced from PubChem (CID 125461857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).