(2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol

C12H18O3 — CID 101419058

IUPAC(2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol
SMILESC=C1C[C@H]2C=C[C@H](O2)[C@H]1O[C@H](C)[C@H](C)O
InChIInChI=1S/C12H18O3/c1-7-6-10-4-5-11(15-10)12(7)14-9(3)8(2)13/h4-5,8-13H,1,6H2,2-3H3/t8-,9+,10+,11-,12-/m0/s1
InChIKeyJBICBNRFFJLZHS-KNZXXDILSA-N
MW210.27 g/mol
LogP1.42
Rot. Bonds3

About (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol

(2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol (PubChem CID 101419058) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol
PubChem CID101419058
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol
SMILESC=C1C[C@H]2C=C[C@H](O2)[C@H]1O[C@H](C)[C@H](C)O
InChIInChI=1S/C12H18O3/c1-7-6-10-4-5-11(15-10)12(7)14-9(3)8(2)13/h4-5,8-13H,1,6H2,2-3H3/t8-,9+,10+,11-,12-/m0/s1
InChIKeyJBICBNRFFJLZHS-KNZXXDILSA-N
XLogP1.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol?
The IUPAC name of (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol (CID 101419058) is (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol.
What is the SMILES notation for (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol?
The canonical SMILES for (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol is C=C1C[C@H]2C=C[C@H](O2)[C@H]1O[C@H](C)[C@H](C)O.
What is the InChIKey of (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol?
The InChIKey is JBICBNRFFJLZHS-KNZXXDILSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-6-10-4-5-11(15-10)12(7)14-9(3)8(2)13/h4-5,8-13H,1,6H2,2-3H3/t8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol?
(2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol has a molecular weight of 210.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(1S,2S,5S)-3-methylidene-8-oxabicyclo[3.2.1]oct-6-en-2-yl]oxy]butan-2-ol is sourced from PubChem (CID 101419058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).