(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol

C10H20O3 — CID 162860351

IUPAC(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
SMILESC=C[C@@H]([C@@H](O)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C10H20O3/c1-6-7(9(2,3)12)8(11)10(4,5)13/h6-8,11-13H,1H2,2-5H3/t7-,8+/m0/s1
InChIKeyVTGQDJVKAUERHE-JGVFFNPUSA-N
MW188.27 g/mol
LogP0.69
Rot. Bonds4

About (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol

(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol (PubChem CID 162860351) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
PubChem CID162860351
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
SMILESC=C[C@@H]([C@@H](O)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C10H20O3/c1-6-7(9(2,3)12)8(11)10(4,5)13/h6-8,11-13H,1H2,2-5H3/t7-,8+/m0/s1
InChIKeyVTGQDJVKAUERHE-JGVFFNPUSA-N
XLogP0.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-2,5-dimethyl-3-vinyl-hex-5-ene-2,4-diol
CID 5273756
(2R,3S,4S)-2-[(E)-but-2-enyl]pentane-1,3,4-triol
CID 168289251
(3S,4R)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 10058252
(3S,4S)-3-ethenyl-4-hydroperoxy-2,5-dimethylhex-5-en-2-ol
CID 101663663
(3S,4R)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860352
(3R,4R)-3-ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 162908416
(3R,4R)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 162979485
(3S,4S)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 163189878
4-Ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 14413713
3-Ethenyl-2,5-dimethylhex-5-ene-2,4-diol
CID 21158012
(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol
CID 11816010
2,5-Dimethyl-3,4-divinyl-2,5-hexanediol
CID 15148724

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol?
The IUPAC name of (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol (CID 162860351) is (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol.
What is the SMILES notation for (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol?
The canonical SMILES for (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol is C=C[C@@H]([C@@H](O)C(C)(C)O)C(C)(C)O.
What is the InChIKey of (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol?
The InChIKey is VTGQDJVKAUERHE-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H20O3/c1-6-7(9(2,3)12)8(11)10(4,5)13/h6-8,11-13H,1H2,2-5H3/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol?
(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol has a molecular weight of 188.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol is sourced from PubChem (CID 162860351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).