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

C13H24O4 — CID 70384631

IUPAC(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCCCO[C@H]1C[C@@H](OC)C2OC[C@H]1O2
InChIInChI=1S/C13H24O4/c1-3-4-5-6-7-15-10-8-11(14-2)13-16-9-12(10)17-13/h10-13H,3-9H2,1-2H3/t10-,11+,12+,13?/m0/s1
InChIKeyGVESUUCXTBLSSW-VCKSIFHUSA-N
MW244.33 g/mol
LogP2.11
Rot. Bonds7

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

(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 70384631) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID70384631
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCCCCCCO[C@H]1C[C@@H](OC)C2OC[C@H]1O2
InChIInChI=1S/C13H24O4/c1-3-4-5-6-7-15-10-8-11(14-2)13-16-9-12(10)17-13/h10-13H,3-9H2,1-2H3/t10-,11+,12+,13?/m0/s1
InChIKeyGVESUUCXTBLSSW-VCKSIFHUSA-N
XLogP2.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R)-2-(cyclobutylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384369
(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851102
(1R,2R,3S,4R,5R)-4-butoxy-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 140637415
(1R,2S,4R,5R)-2-[(2-fluorophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930857
2-ethyl-3-methoxy-4-pentoxyoxolane
CID 148653277
(1R,2S,4R,5R)-2-[(3-fluorophenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930848
2-methoxy-3-pentoxycyclobutan-1-amine
CID 104674665
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
CID 126664173
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
3-hexadecoxy-2-methyloxane
CID 67870408
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (CID 70384631) is (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is CCCCCCO[C@H]1C[C@@H](OC)C2OC[C@H]1O2.
What is the InChIKey of (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is GVESUUCXTBLSSW-VCKSIFHUSA-N. The full InChI is InChI=1S/C13H24O4/c1-3-4-5-6-7-15-10-8-11(14-2)13-16-9-12(10)17-13/h10-13H,3-9H2,1-2H3/t10-,11+,12+,13?/m0/s1.
What are the key properties of (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 244.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-hexoxy-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 70384631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).