(3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane

C12H22O3 — CID 13067685

IUPAC(3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane
SMILESCOC1(OC)O[C@@H](C2CCCCC2)[C@H]1C
InChIInChI=1S/C12H22O3/c1-9-11(10-7-5-4-6-8-10)15-12(9,13-2)14-3/h9-11H,4-8H2,1-3H3/t9-,11-/m1/s1
InChIKeyMVVKMWUFZSSFBT-MWLCHTKSSA-N
MW214.30 g/mol
LogP2.55
Rot. Bonds3

About (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane

(3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane (PubChem CID 13067685) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane.

Molecular Properties

Compound Name(3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane
PubChem CID13067685
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane
SMILESCOC1(OC)O[C@@H](C2CCCCC2)[C@H]1C
InChIInChI=1S/C12H22O3/c1-9-11(10-7-5-4-6-8-10)15-12(9,13-2)14-3/h9-11H,4-8H2,1-3H3/t9-,11-/m1/s1
InChIKeyMVVKMWUFZSSFBT-MWLCHTKSSA-N
XLogP2.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane?
The IUPAC name of (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane (CID 13067685) is (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane.
What is the SMILES notation for (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane?
The canonical SMILES for (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane is COC1(OC)O[C@@H](C2CCCCC2)[C@H]1C.
What is the InChIKey of (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane?
The InChIKey is MVVKMWUFZSSFBT-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H22O3/c1-9-11(10-7-5-4-6-8-10)15-12(9,13-2)14-3/h9-11H,4-8H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane?
(3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane has a molecular weight of 214.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclohexyl-2,2-dimethoxy-3-methyloxetane is sourced from PubChem (CID 13067685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).