[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol

C12H22O2 — CID 10559882

IUPAC[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol
SMILESCC(C)=CC[C@@H](C)[C@@H](C)[C@@H]1O[C@H]1CO
InChIInChI=1S/C12H22O2/c1-8(2)5-6-9(3)10(4)12-11(7-13)14-12/h5,9-13H,6-7H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyASHUBQADZCNNJJ-WYUUTHIRSA-N
MW198.31 g/mol
LogP2.37
Rot. Bonds5

About [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol

[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol (PubChem CID 10559882) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol
PubChem CID10559882
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol
SMILESCC(C)=CC[C@@H](C)[C@@H](C)[C@@H]1O[C@H]1CO
InChIInChI=1S/C12H22O2/c1-8(2)5-6-9(3)10(4)12-11(7-13)14-12/h5,9-13H,6-7H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyASHUBQADZCNNJJ-WYUUTHIRSA-N
XLogP2.37
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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'}

Analyze [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
CID 5324179
[(2S,3S)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]methanol
CID 164821939
[(2R,3R)-3-[(E,2S)-hex-4-en-2-yl]oxiran-2-yl]methanol
CID 11829689
3-methylbut-2-enyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517824
[(2R,3R)-3-[(2S)-butan-2-yl]oxiran-2-yl]methanol
CID 11094654
(4S)-3,4,7-trimethyloct-6-enal
CID 89108155
[(2R,3R)-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 71401983
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2,5-dimethylhept-2-ene;ethane
CID 144650208
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(5S,9R)-2,5,9,10-tetramethylundec-2-en-7-yne
CID 134995226

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol (CID 10559882) is [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol is CC(C)=CC[C@@H](C)[C@@H](C)[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol?
The InChIKey is ASHUBQADZCNNJJ-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)5-6-9(3)10(4)12-11(7-13)14-12/h5,9-13H,6-7H2,1-4H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol?
[(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol has a molecular weight of 198.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(2R,3R)-3,6-dimethylhept-5-en-2-yl]oxiran-2-yl]methanol is sourced from PubChem (CID 10559882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).