(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol

C9H14O2 — CID 139588226

IUPAC(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol
SMILESC=C/C=C/[C@H]1O[C@H](C)C[C@H]1O
InChIInChI=1S/C9H14O2/c1-3-4-5-9-8(10)6-7(2)11-9/h3-5,7-10H,1,6H2,2H3/b5-4+/t7-,8-,9-/m1/s1
InChIKeyGUXAFFOQBHDGJZ-VARVQHAUSA-N
MW154.21 g/mol
LogP1.27
Rot. Bonds2

About (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol

(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol (PubChem CID 139588226) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol
PubChem CID139588226
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol
SMILESC=C/C=C/[C@H]1O[C@H](C)C[C@H]1O
InChIInChI=1S/C9H14O2/c1-3-4-5-9-8(10)6-7(2)11-9/h3-5,7-10H,1,6H2,2H3/b5-4+/t7-,8-,9-/m1/s1
InChIKeyGUXAFFOQBHDGJZ-VARVQHAUSA-N
XLogP1.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-dienyl-3-ethenyloxirane
CID 123446892
5-chloro-6,8-dihydroxy-3-[4-[(2R,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one
CID 162823132
5-chloro-6,8-dihydroxy-3-[4-[(2S,3R,5R)-3-hydroxy-5-methyloxolan-2-yl]buta-1,3-dienyl]isochromen-1-one
CID 162823133
(2R,3R,4R,6R)-6-methyloxane-2,3,4-triol
CID 131039389
(2R,3R,4S,6S)-6-methyloxane-2,3,4-triol
CID 26966621
5-[(1E)-buta-1,3-dienyl]oxolan-2-ol
CID 12949552
(2R,4S,6R)-2-ethenyl-6-methyloxan-4-ol
CID 138966744
(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
CID 137395580
(2S,3R,5R)-2-ethenyl-5-methyloxan-3-ol
CID 22848915
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R,3S)-2-ethyl-5-methyloxolan-3-ol
CID 174181244
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol?
The IUPAC name of (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol (CID 139588226) is (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol is C=C/C=C/[C@H]1O[C@H](C)C[C@H]1O.
What is the InChIKey of (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol?
The InChIKey is GUXAFFOQBHDGJZ-VARVQHAUSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-9-8(10)6-7(2)11-9/h3-5,7-10H,1,6H2,2H3/b5-4+/t7-,8-,9-/m1/s1.
What are the key properties of (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol?
(2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol has a molecular weight of 154.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-[(1E)-buta-1,3-dienyl]-5-methyloxolan-3-ol is sourced from PubChem (CID 139588226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).