(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane

C11H20O — CID 165344211

IUPAC(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C11H20O/c1-10(2,3)8-5-6-11(4)9(7-8)12-11/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1
InChIKeyZUENFIKMFIFRKU-WCABBAIRSA-N
MW168.28 g/mol
LogP2.99
Rot. Bonds

About (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane

(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 165344211) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID165344211
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C11H20O/c1-10(2,3)8-5-6-11(4)9(7-8)12-11/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1
InChIKeyZUENFIKMFIFRKU-WCABBAIRSA-N
XLogP2.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798
1-methyl-4-(2-methyloctan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 143295930
bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
tert-butyl-dimethyl-[[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 11230258
3-O-methyl 4-O-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59751179
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
(2S)-6-tert-butyl-2-methyl-1-oxaspiro[2.5]octane
CID 138978099
5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 135209925
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 155728994

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 165344211) is (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane is CC(C)(C)[C@@H]1CC[C@@]2(C)O[C@H]2C1.
What is the InChIKey of (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZUENFIKMFIFRKU-WCABBAIRSA-N. The full InChI is InChI=1S/C11H20O/c1-10(2,3)8-5-6-11(4)9(7-8)12-11/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1.
What are the key properties of (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane?
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 168.28 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 165344211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).