[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate

C20H28O5 — CID 11057178

IUPAC[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2O[C@H]12
InChIInChI=1S/C20H28O5/c1-2-3-4-5-6-10-13-22-20-18-17(25-18)16(24-20)14-23-19(21)15-11-8-7-9-12-15/h7-9,11-12,16-18,20H,2-6,10,13-14H2,1H3/t16-,17+,18+,20+/m1/s1
InChIKeyPPKGXBMNJNPQDB-LXZJYRNTSA-N
MW348.44 g/mol
LogP3.71
Rot. Bonds11

About [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate

[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (PubChem CID 11057178) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
PubChem CID11057178
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2O[C@H]12
InChIInChI=1S/C20H28O5/c1-2-3-4-5-6-10-13-22-20-18-17(25-18)16(24-20)14-23-19(21)15-11-8-7-9-12-15/h7-9,11-12,16-18,20H,2-6,10,13-14H2,1H3/t16-,17+,18+,20+/m1/s1
InChIKeyPPKGXBMNJNPQDB-LXZJYRNTSA-N
XLogP3.71
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate
CID 15945909
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11758951
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 101241157
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The IUPAC name of [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (CID 11057178) is [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.
What is the SMILES notation for [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The canonical SMILES for [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is CCCCCCCCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H]2O[C@H]12.
What is the InChIKey of [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The InChIKey is PPKGXBMNJNPQDB-LXZJYRNTSA-N. The full InChI is InChI=1S/C20H28O5/c1-2-3-4-5-6-10-13-22-20-18-17(25-18)16(24-20)14-23-19(21)15-11-8-7-9-12-15/h7-9,11-12,16-18,20H,2-6,10,13-14H2,1H3/t16-,17+,18+,20+/m1/s1.
What are the key properties of [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate has a molecular weight of 348.44 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is sourced from PubChem (CID 11057178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).