(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane

C12H20O3 — CID 15143258

IUPAC(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane
SMILESCC1(C)[C@@H](CC2OCCO2)C[C@]2(C)O[C@H]12
InChIInChI=1S/C12H20O3/c1-11(2)8(6-9-13-4-5-14-9)7-12(3)10(11)15-12/h8-10H,4-7H2,1-3H3/t8-,10+,12-/m0/s1
InChIKeyDKJIKMUBAVQIEM-XRNSZHNASA-N
MW212.29 g/mol
LogP1.95
Rot. Bonds2

About (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane

(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 15143258) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane
PubChem CID15143258
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane
SMILESCC1(C)[C@@H](CC2OCCO2)C[C@]2(C)O[C@H]12
InChIInChI=1S/C12H20O3/c1-11(2)8(6-9-13-4-5-14-9)7-12(3)10(11)15-12/h8-10H,4-7H2,1-3H3/t8-,10+,12-/m0/s1
InChIKeyDKJIKMUBAVQIEM-XRNSZHNASA-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 (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane with MolForge

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Related Compounds

2-((3-Hydroxy-2,2,3,4-tetramethylcyclopentyl)methyl)-1,3-dioxolan
CID 21603908
(1r,3r,4s)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143308
(1r,3r,4r)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143309
(1r,3s,4r)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143310
(1r,3s,4s)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143311
(1r)-3-Isobutoxy-1,8,8-trimethyl-2-oxabicyclo [3.2.1]octane
CID 129745619
(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane
CID 135039735
2-Methyl-2-[2-methyl-4-(3-methyloxiran-2-yl)cyclopentyl]-1,3-dioxolane
CID 88552904
1,7-Dimethoxy-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptane
CID 89757972
1-(2-Methoxypropan-2-yl)-3,5,5,6,6-pentamethyl-2-oxabicyclo[2.2.1]heptane
CID 118216745
(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane
CID 15143257
(1R,3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexane
CID 101036095

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane (CID 15143258) is (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane is CC1(C)[C@@H](CC2OCCO2)C[C@]2(C)O[C@H]12.
What is the InChIKey of (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is DKJIKMUBAVQIEM-XRNSZHNASA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2)8(6-9-13-4-5-14-9)7-12(3)10(11)15-12/h8-10H,4-7H2,1-3H3/t8-,10+,12-/m0/s1.
What are the key properties of (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane?
(1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-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 (1S,3R,5R)-3-(1,3-dioxolan-2-ylmethyl)-1,4,4-trimethyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 15143258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).