(3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol

C8H17NO2 — CID 45083298

IUPAC(3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol
SMILESCC(C)[C@H]1COC[C@H](O)CN1
InChIInChI=1S/C8H17NO2/c1-6(2)8-5-11-4-7(10)3-9-8/h6-10H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyASGQGUCZNLSHME-HTQZYQBOSA-N
MW159.23 g/mol
LogP-0.01
Rot. Bonds1

About (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol

(3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol (PubChem CID 45083298) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol
PubChem CID45083298
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol
SMILESCC(C)[C@H]1COC[C@H](O)CN1
InChIInChI=1S/C8H17NO2/c1-6(2)8-5-11-4-7(10)3-9-8/h6-10H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyASGQGUCZNLSHME-HTQZYQBOSA-N
XLogP-0.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol?
The IUPAC name of (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol (CID 45083298) is (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol.
What is the SMILES notation for (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol?
The canonical SMILES for (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol is CC(C)[C@H]1COC[C@H](O)CN1.
What is the InChIKey of (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol?
The InChIKey is ASGQGUCZNLSHME-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)8-5-11-4-7(10)3-9-8/h6-10H,3-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol?
(3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol has a molecular weight of 159.23 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-propan-2-yl-1,4-oxazepan-6-ol is sourced from PubChem (CID 45083298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).