(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

C7H12O3 — CID 11029957

IUPAC(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
SMILESCC1(C)OC[C@@H]2O[C@@H]2CO1
InChIInChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyGEKNCWQQNMEIMS-OLQVQODUSA-N
MW144.17 g/mol
LogP0.54
Rot. Bonds

About (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane (PubChem CID 11029957) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
PubChem CID11029957
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
SMILESCC1(C)OC[C@@H]2O[C@@H]2CO1
InChIInChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKeyGEKNCWQQNMEIMS-OLQVQODUSA-N
XLogP0.54
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101048529
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
(4aS,9aR)-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepine
CID 101076749
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142006736
5-methoxy-2,2-dimethyl-1,3-dioxane
CID 59156430
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
(1R,3S,5S,7S)-9,9-dimethyl-6-methylidene-2,8,10-trioxatricyclo[5.4.0.03,5]undecane
CID 122231149
(5aS,8aR)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-[1,3]dioxepino[5,6-c]pyrrole
CID 155821556
(4R)-4-[(2S,3S)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10511350
(1R,2S,6S,7R,9R)-7-chloro-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 11808046
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane?
The IUPAC name of (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane (CID 11029957) is (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane is CC1(C)OC[C@@H]2O[C@@H]2CO1.
What is the InChIKey of (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane?
The InChIKey is GEKNCWQQNMEIMS-OLQVQODUSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3/t5-,6+.
What are the key properties of (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane?
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane has a molecular weight of 144.17 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane is sourced from PubChem (CID 11029957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).