(1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane

C10H18O2 — CID 13199930

IUPAC(1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@@]12OC[C@@H](O1)[C@H](C)C[C@@H]2C
InChIInChI=1S/C10H18O2/c1-4-10-8(3)5-7(2)9(12-10)6-11-10/h7-9H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyYMBRJMLOGNZRFY-UTINFBMNSA-N
MW170.25 g/mol
LogP2.18
Rot. Bonds1

About (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane

(1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 13199930) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID13199930
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCC[C@@]12OC[C@@H](O1)[C@H](C)C[C@@H]2C
InChIInChI=1S/C10H18O2/c1-4-10-8(3)5-7(2)9(12-10)6-11-10/h7-9H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyYMBRJMLOGNZRFY-UTINFBMNSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane (CID 13199930) is (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane is CC[C@@]12OC[C@@H](O1)[C@H](C)C[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is YMBRJMLOGNZRFY-UTINFBMNSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-10-8(3)5-7(2)9(12-10)6-11-10/h7-9H,4-6H2,1-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
(1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 170.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-5-ethyl-2,4-dimethyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 13199930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).