(3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane

C12H20O3 — CID 135069177

IUPAC(3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane
SMILESC/C=C\[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/h2-3,10-12H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1
InChIKeyAICHFNXXOSFGJJ-LVUHIJSRSA-N
MW212.29 g/mol
LogP1.98
Rot. Bonds3

About (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane

(3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane (PubChem CID 135069177) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane.

Molecular Properties

Compound Name(3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane
PubChem CID135069177
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane
SMILESC/C=C\[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/h2-3,10-12H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1
InChIKeyAICHFNXXOSFGJJ-LVUHIJSRSA-N
XLogP1.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane?
The IUPAC name of (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane (CID 135069177) is (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane.
What is the SMILES notation for (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane?
The canonical SMILES for (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane is C/C=C\[C@@H]1CCOC[C@H]1CC1OCCO1.
What is the InChIKey of (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane?
The InChIKey is AICHFNXXOSFGJJ-LVUHIJSRSA-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/h2-3,10-12H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane?
(3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane has a molecular weight of 212.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1,3-dioxolan-2-ylmethyl)-4-[(Z)-prop-1-enyl]oxane is sourced from PubChem (CID 135069177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).