(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol

C10H18O2 — CID 91330091

IUPAC(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol
SMILESCC[C@]12CC(O)[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H18O2/c1-4-10-5-8(11)9(6(10)2)7(3)12-10/h6-9,11H,4-5H2,1-3H3/t6-,7+,8?,9+,10-/m1/s1
InChIKeyNLHQHTYDIZSJLN-ZPLVXUIDSA-N
MW170.25 g/mol
LogP1.57
Rot. Bonds1

About (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol

(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol (PubChem CID 91330091) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol.

Molecular Properties

Compound Name(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol
PubChem CID91330091
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol
SMILESCC[C@]12CC(O)[C@H]([C@H](C)O1)[C@H]2C
InChIInChI=1S/C10H18O2/c1-4-10-5-8(11)9(6(10)2)7(3)12-10/h6-9,11H,4-5H2,1-3H3/t6-,7+,8?,9+,10-/m1/s1
InChIKeyNLHQHTYDIZSJLN-ZPLVXUIDSA-N
XLogP1.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol?
The IUPAC name of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol (CID 91330091) is (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol.
What is the SMILES notation for (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol?
The canonical SMILES for (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol is CC[C@]12CC(O)[C@H]([C@H](C)O1)[C@H]2C.
What is the InChIKey of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol?
The InChIKey is NLHQHTYDIZSJLN-ZPLVXUIDSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-10-5-8(11)9(6(10)2)7(3)12-10/h6-9,11H,4-5H2,1-3H3/t6-,7+,8?,9+,10-/m1/s1.
What are the key properties of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol?
(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol has a molecular weight of 170.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-2-oxabicyclo[2.2.1]heptan-5-ol is sourced from PubChem (CID 91330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).