(E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol

C10H18O5 — CID 134930923

IUPAC(E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol
SMILESCOC[C@@H](O)[C@H](/C=C(/OC)C1CO1)OC
InChIInChI=1S/C10H18O5/c1-12-5-7(11)8(13-2)4-9(14-3)10-6-15-10/h4,7-8,10-11H,5-6H2,1-3H3/b9-4+/t7-,8+,10?/m1/s1
InChIKeyNDQNWZSVTNBSNI-KCBLIUJESA-N
MW218.25 g/mol
LogP-0.06
Rot. Bonds7

About (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol

(E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol (PubChem CID 134930923) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol
PubChem CID134930923
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol
SMILESCOC[C@@H](O)[C@H](/C=C(/OC)C1CO1)OC
InChIInChI=1S/C10H18O5/c1-12-5-7(11)8(13-2)4-9(14-3)10-6-15-10/h4,7-8,10-11H,5-6H2,1-3H3/b9-4+/t7-,8+,10?/m1/s1
InChIKeyNDQNWZSVTNBSNI-KCBLIUJESA-N
XLogP-0.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol?
The IUPAC name of (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol (CID 134930923) is (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol.
What is the SMILES notation for (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol?
The canonical SMILES for (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol is COC[C@@H](O)[C@H](/C=C(/OC)C1CO1)OC.
What is the InChIKey of (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol?
The InChIKey is NDQNWZSVTNBSNI-KCBLIUJESA-N. The full InChI is InChI=1S/C10H18O5/c1-12-5-7(11)8(13-2)4-9(14-3)10-6-15-10/h4,7-8,10-11H,5-6H2,1-3H3/b9-4+/t7-,8+,10?/m1/s1.
What are the key properties of (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol?
(E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol has a molecular weight of 218.25 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-1,3,5-trimethoxy-5-(oxiran-2-yl)pent-4-en-2-ol is sourced from PubChem (CID 134930923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).