(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol

C9H16O4 — CID 139585724

IUPAC(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
SMILESC[C@H](O)/C=C/C(O)(CO)[C@@H]1O[C@H]1C
InChIInChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3/b4-3+/t6-,7-,8+,9?/m0/s1
InChIKeyZXCYAEKEHIEQHD-LHVSAYPMSA-N
MW188.22 g/mol
LogP-0.57
Rot. Bonds4

About (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol

(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol (PubChem CID 139585724) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol.

Molecular Properties

Compound Name(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
PubChem CID139585724
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
SMILESC[C@H](O)/C=C/C(O)(CO)[C@@H]1O[C@H]1C
InChIInChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3/b4-3+/t6-,7-,8+,9?/m0/s1
InChIKeyZXCYAEKEHIEQHD-LHVSAYPMSA-N
XLogP-0.57
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol?
The IUPAC name of (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol (CID 139585724) is (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol.
What is the SMILES notation for (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol?
The canonical SMILES for (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol is C[C@H](O)/C=C/C(O)(CO)[C@@H]1O[C@H]1C.
What is the InChIKey of (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol?
The InChIKey is ZXCYAEKEHIEQHD-LHVSAYPMSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3/b4-3+/t6-,7-,8+,9?/m0/s1.
What are the key properties of (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol?
(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol has a molecular weight of 188.22 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol is sourced from PubChem (CID 139585724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).