(1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane

C10H18O2 — CID 101400363

IUPAC(1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@H]1O[C@@]2(CC)CCC[C@@H]1O2
InChIInChI=1S/C10H18O2/c1-3-8-9-6-5-7-10(4-2,11-8)12-9/h8-9H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeySIIBZMKZDHWEQV-KXUCPTDWSA-N
MW170.25 g/mol
LogP2.47
Rot. Bonds2

About (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane

(1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 101400363) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID101400363
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@H]1O[C@@]2(CC)CCC[C@@H]1O2
InChIInChI=1S/C10H18O2/c1-3-8-9-6-5-7-10(4-2,11-8)12-9/h8-9H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeySIIBZMKZDHWEQV-KXUCPTDWSA-N
XLogP2.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane (CID 101400363) is (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane is CC[C@H]1O[C@@]2(CC)CCC[C@@H]1O2.
What is the InChIKey of (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is SIIBZMKZDHWEQV-KXUCPTDWSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-8-9-6-5-7-10(4-2,11-8)12-9/h8-9H,3-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane?
(1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 170.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-5,7-diethyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 101400363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).