(5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol

C9H19NO2 — CID 131977898

IUPAC(5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol
SMILESCC[C@H]1NC(C)C(C)OC[C@H]1O
InChIInChI=1S/C9H19NO2/c1-4-8-9(11)5-12-7(3)6(2)10-8/h6-11H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1
InChIKeyXHVPRKBDWRGFIU-GEPGNKONSA-N
MW173.26 g/mol
LogP0.52
Rot. Bonds1

About (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol

(5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol (PubChem CID 131977898) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol
PubChem CID131977898
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol
SMILESCC[C@H]1NC(C)C(C)OC[C@H]1O
InChIInChI=1S/C9H19NO2/c1-4-8-9(11)5-12-7(3)6(2)10-8/h6-11H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1
InChIKeyXHVPRKBDWRGFIU-GEPGNKONSA-N
XLogP0.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol?
The IUPAC name of (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol (CID 131977898) is (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol.
What is the SMILES notation for (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol?
The canonical SMILES for (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol is CC[C@H]1NC(C)C(C)OC[C@H]1O.
What is the InChIKey of (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol?
The InChIKey is XHVPRKBDWRGFIU-GEPGNKONSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-8-9(11)5-12-7(3)6(2)10-8/h6-11H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1.
What are the key properties of (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol?
(5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol has a molecular weight of 173.26 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-ethyl-2,3-dimethyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 131977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).