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

C15H28O4 — CID 170851239

IUPAC(1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCC(CC)CO[C@H]1C[C@@H](OC)[C@H]2OC[C@H]1O2
InChIInChI=1S/C15H28O4/c1-4-6-7-11(5-2)9-17-12-8-13(16-3)15-18-10-14(12)19-15/h11-15H,4-10H2,1-3H3/t11?,12-,13+,14+,15-/m0/s1
InChIKeyUVONLSSOMUDVME-CMAIEHALSA-N
MW272.38 g/mol
LogP2.75
Rot. Bonds8

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

(1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 170851239) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID170851239
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCC(CC)CO[C@H]1C[C@@H](OC)[C@H]2OC[C@H]1O2
InChIInChI=1S/C15H28O4/c1-4-6-7-11(5-2)9-17-12-8-13(16-3)15-18-10-14(12)19-15/h11-15H,4-10H2,1-3H3/t11?,12-,13+,14+,15-/m0/s1
InChIKeyUVONLSSOMUDVME-CMAIEHALSA-N
XLogP2.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (CID 170851239) is (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is CCCCC(CC)CO[C@H]1C[C@@H](OC)[C@H]2OC[C@H]1O2.
What is the InChIKey of (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is UVONLSSOMUDVME-CMAIEHALSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-6-7-11(5-2)9-17-12-8-13(16-3)15-18-10-14(12)19-15/h11-15H,4-10H2,1-3H3/t11?,12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 272.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-2-(2-ethylhexoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 170851239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).