(3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane

C12H20O3 — CID 71352416

IUPAC(3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane
SMILESC=CC[C@@H]1CCOC[C@H]1CC1OCCO1
InChIInChI=1S/C12H20O3/c1-2-3-10-4-5-13-9-11(10)8-12-14-6-7-15-12/h2,10-12H,1,3-9H2/t10-,11-/m1/s1
InChIKeyZLFMDGJPMUUHHZ-GHMZBOCLSA-N
MW212.29 g/mol
LogP1.98
Rot. Bonds4

About (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane

(3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane (PubChem CID 71352416) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane.

Molecular Properties

Compound Name(3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane
PubChem CID71352416
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane
SMILESC=CC[C@@H]1CCOC[C@H]1CC1OCCO1
InChIInChI=1S/C12H20O3/c1-2-3-10-4-5-13-9-11(10)8-12-14-6-7-15-12/h2,10-12H,1,3-9H2/t10-,11-/m1/s1
InChIKeyZLFMDGJPMUUHHZ-GHMZBOCLSA-N
XLogP1.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane?
The IUPAC name of (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane (CID 71352416) is (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane.
What is the SMILES notation for (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane?
The canonical SMILES for (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane is C=CC[C@@H]1CCOC[C@H]1CC1OCCO1.
What is the InChIKey of (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane?
The InChIKey is ZLFMDGJPMUUHHZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-10-4-5-13-9-11(10)8-12-14-6-7-15-12/h2,10-12H,1,3-9H2/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane?
(3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane has a molecular weight of 212.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(1,3-dioxolan-2-ylmethyl)-4-prop-2-enyloxane is sourced from PubChem (CID 71352416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).