(2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane

C9H18O4 — CID 138983251

IUPAC(2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane
SMILESCC[C@@]1(OC)OCO[C@H](C)[C@@H](C)O1
InChIInChI=1S/C9H18O4/c1-5-9(10-4)12-6-11-7(2)8(3)13-9/h7-8H,5-6H2,1-4H3/t7-,8-,9-/m1/s1
InChIKeyAPHVUEVBUOKWEC-IWSPIJDZSA-N
MW190.24 g/mol
LogP1.49
Rot. Bonds2

About (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane

(2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane (PubChem CID 138983251) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane.

Molecular Properties

Compound Name(2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane
PubChem CID138983251
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane
SMILESCC[C@@]1(OC)OCO[C@H](C)[C@@H](C)O1
InChIInChI=1S/C9H18O4/c1-5-9(10-4)12-6-11-7(2)8(3)13-9/h7-8H,5-6H2,1-4H3/t7-,8-,9-/m1/s1
InChIKeyAPHVUEVBUOKWEC-IWSPIJDZSA-N
XLogP1.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane?
The IUPAC name of (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane (CID 138983251) is (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane.
What is the SMILES notation for (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane?
The canonical SMILES for (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane is CC[C@@]1(OC)OCO[C@H](C)[C@@H](C)O1.
What is the InChIKey of (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane?
The InChIKey is APHVUEVBUOKWEC-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H18O4/c1-5-9(10-4)12-6-11-7(2)8(3)13-9/h7-8H,5-6H2,1-4H3/t7-,8-,9-/m1/s1.
What are the key properties of (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane?
(2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane has a molecular weight of 190.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-2-ethyl-2-methoxy-6,7-dimethyl-1,3,5-trioxepane is sourced from PubChem (CID 138983251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).