(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane

C8H14O — CID 59107301

IUPAC(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C
InChIInChI=1S/C8H14O/c1-5-3-7-8(9-7)4-6(5)2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeyYGDPLUOJNAHXOU-SOSBWXJGSA-N
MW126.20 g/mol
LogP1.82
Rot. Bonds

About (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane

(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59107301) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59107301
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C
InChIInChI=1S/C8H14O/c1-5-3-7-8(9-7)4-6(5)2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
InChIKeyYGDPLUOJNAHXOU-SOSBWXJGSA-N
XLogP1.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane (CID 59107301) is (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane is C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C.
What is the InChIKey of (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YGDPLUOJNAHXOU-SOSBWXJGSA-N. The full InChI is InChI=1S/C8H14O/c1-5-3-7-8(9-7)4-6(5)2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-.
What are the key properties of (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane?
(1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 126.20 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,6R)-3,4-dimethyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59107301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).