(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol

C13H24O3 — CID 134854683

IUPAC(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol
SMILESCC1OC1(C)C(O)(/C=C\[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-9(14)7-8-13(15,11(3,4)5)12(6)10(2)16-12/h7-10,14-15H,1-6H3/b8-7-/t9-,10?,12?,13?/m1/s1
InChIKeyFEOHKONUJYKYIN-GMMCTLLXSA-N
MW228.33 g/mol
LogP1.88
Rot. Bonds3

About (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol

(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol (PubChem CID 134854683) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol.

Molecular Properties

Compound Name(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol
PubChem CID134854683
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol
SMILESCC1OC1(C)C(O)(/C=C\[C@@H](C)O)C(C)(C)C
InChIInChI=1S/C13H24O3/c1-9(14)7-8-13(15,11(3,4)5)12(6)10(2)16-12/h7-10,14-15H,1-6H3/b8-7-/t9-,10?,12?,13?/m1/s1
InChIKeyFEOHKONUJYKYIN-GMMCTLLXSA-N
XLogP1.88
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol?
The IUPAC name of (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol (CID 134854683) is (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol.
What is the SMILES notation for (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol?
The canonical SMILES for (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol is CC1OC1(C)C(O)(/C=C\[C@@H](C)O)C(C)(C)C.
What is the InChIKey of (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol?
The InChIKey is FEOHKONUJYKYIN-GMMCTLLXSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(14)7-8-13(15,11(3,4)5)12(6)10(2)16-12/h7-10,14-15H,1-6H3/b8-7-/t9-,10?,12?,13?/m1/s1.
What are the key properties of (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol?
(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol has a molecular weight of 228.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol is sourced from PubChem (CID 134854683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).