(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane

C7H12O — CID 154522264

IUPAC(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
SMILESCC1CC2C[C@H](C1)O2
InChIInChI=1S/C7H12O/c1-5-2-6-4-7(3-5)8-6/h5-7H,2-4H2,1H3/t5?,6-,7?/m0/s1
InChIKeyHWGVQZFIEONKJT-HUDPQJTASA-N
MW112.17 g/mol
LogP1.57
Rot. Bonds

About (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane

(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane (PubChem CID 154522264) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
PubChem CID154522264
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
SMILESCC1CC2C[C@H](C1)O2
InChIInChI=1S/C7H12O/c1-5-2-6-4-7(3-5)8-6/h5-7H,2-4H2,1H3/t5?,6-,7?/m0/s1
InChIKeyHWGVQZFIEONKJT-HUDPQJTASA-N
XLogP1.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane?
The IUPAC name of (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane (CID 154522264) is (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane.
What is the SMILES notation for (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane?
The canonical SMILES for (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane is CC1CC2C[C@H](C1)O2.
What is the InChIKey of (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane?
The InChIKey is HWGVQZFIEONKJT-HUDPQJTASA-N. The full InChI is InChI=1S/C7H12O/c1-5-2-6-4-7(3-5)8-6/h5-7H,2-4H2,1H3/t5?,6-,7?/m0/s1.
What are the key properties of (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane?
(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane has a molecular weight of 112.17 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-6-oxabicyclo[3.1.1]heptane is sourced from PubChem (CID 154522264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).