(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane

C12H20O3 — CID 101036095

IUPAC(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane
SMILESCC1(C)[C@@H](CC2OCCO2)C[C@@H]2O[C@@]21C
InChIInChI=1S/C12H20O3/c1-11(2)8(6-9-12(11,3)15-9)7-10-13-4-5-14-10/h8-10H,4-7H2,1-3H3/t8-,9+,12+/m1/s1
InChIKeyUHULYCDTQJDHIH-PTRXPTGYSA-N
MW212.29 g/mol
LogP1.95
Rot. Bonds2

About (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane

(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 101036095) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane
PubChem CID101036095
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane
SMILESCC1(C)[C@@H](CC2OCCO2)C[C@@H]2O[C@@]21C
InChIInChI=1S/C12H20O3/c1-11(2)8(6-9-12(11,3)15-9)7-10-13-4-5-14-10/h8-10H,4-7H2,1-3H3/t8-,9+,12+/m1/s1
InChIKeyUHULYCDTQJDHIH-PTRXPTGYSA-N
XLogP1.95
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane 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 (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane (CID 101036095) is (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane is CC1(C)[C@@H](CC2OCCO2)C[C@@H]2O[C@@]21C.
What is the InChIKey of (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is UHULYCDTQJDHIH-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2)8(6-9-12(11,3)15-9)7-10-13-4-5-14-10/h8-10H,4-7H2,1-3H3/t8-,9+,12+/m1/s1.
What are the key properties of (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane?
(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 212.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 101036095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).