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

C17H30O4 — CID 170851253

IUPAC(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCO[C@@H]1C[C@H](OCC2CCCCCCC2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C17H30O4/c1-2-18-15-10-14(16-12-20-17(15)21-16)19-11-13-8-6-4-3-5-7-9-13/h13-17H,2-12H2,1H3/t14-,15+,16+,17+/m0/s1
InChIKeyBPEJVQLCNFJNTE-YLFCFFPRSA-N
MW298.42 g/mol
LogP3.28
Rot. Bonds5

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

(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 170851253) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID170851253
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCO[C@@H]1C[C@H](OCC2CCCCCCC2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C17H30O4/c1-2-18-15-10-14(16-12-20-17(15)21-16)19-11-13-8-6-4-3-5-7-9-13/h13-17H,2-12H2,1H3/t14-,15+,16+,17+/m0/s1
InChIKeyBPEJVQLCNFJNTE-YLFCFFPRSA-N
XLogP3.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane (CID 170851253) is (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane is CCO[C@@H]1C[C@H](OCC2CCCCCCC2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is BPEJVQLCNFJNTE-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H30O4/c1-2-18-15-10-14(16-12-20-17(15)21-16)19-11-13-8-6-4-3-5-7-9-13/h13-17H,2-12H2,1H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 298.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 170851253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).