(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol

C8H15IO2 — CID 121279197

IUPAC(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol
SMILESCC[C@@H](O)[C@@](C)(O)/C=C(\C)I
InChIInChI=1S/C8H15IO2/c1-4-7(10)8(3,11)5-6(2)9/h5,7,10-11H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1
InChIKeyDKTRIQNYSCWTEA-KTERXBQFSA-N
MW270.11 g/mol
LogP1.85
Rot. Bonds3

About (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol

(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol (PubChem CID 121279197) has the molecular formula C8H15IO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol.

Molecular Properties

Compound Name(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol
PubChem CID121279197
Molecular FormulaC8H15IO2
Molecular Weight270.11 g/mol
Exact Mass270.01
IUPAC Name(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol
SMILESCC[C@@H](O)[C@@](C)(O)/C=C(\C)I
InChIInChI=1S/C8H15IO2/c1-4-7(10)8(3,11)5-6(2)9/h5,7,10-11H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1
InChIKeyDKTRIQNYSCWTEA-KTERXBQFSA-N
XLogP1.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol?
The IUPAC name of (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol (CID 121279197) is (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol.
What is the SMILES notation for (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol?
The canonical SMILES for (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol is CC[C@@H](O)[C@@](C)(O)/C=C(\C)I.
What is the InChIKey of (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol?
The InChIKey is DKTRIQNYSCWTEA-KTERXBQFSA-N. The full InChI is InChI=1S/C8H15IO2/c1-4-7(10)8(3,11)5-6(2)9/h5,7,10-11H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1.
What are the key properties of (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol?
(E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol has a molecular weight of 270.11 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-6-iodo-4-methylhept-5-ene-3,4-diol is sourced from PubChem (CID 121279197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).