(1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

C10H16O2 — CID 12576923

IUPAC(1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC[C@]1([C@@H]2CC[C@]3(C)O[C@@H]3C2)CO1
InChIInChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeyRBHIUNHSNSQJNG-DOLQZWNJSA-N
MW168.24 g/mol
LogP1.73
Rot. Bonds1

About (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane

(1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 12576923) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID12576923
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC[C@]1([C@@H]2CC[C@]3(C)O[C@@H]3C2)CO1
InChIInChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1
InChIKeyRBHIUNHSNSQJNG-DOLQZWNJSA-N
XLogP1.73
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 12576923) is (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane is C[C@]1([C@@H]2CC[C@]3(C)O[C@@H]3C2)CO1.
What is the InChIKey of (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is RBHIUNHSNSQJNG-DOLQZWNJSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1.
What are the key properties of (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane?
(1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 168.24 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-1-methyl-4-[(2S)-2-methyloxiran-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 12576923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).