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

C28H34O7 — CID 15945909

IUPAC[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate
SMILESCCCCCCCCO[C@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]2O[C@@H]12
InChIInChI=1S/C28H34O7/c1-2-3-4-5-6-13-18-31-28-25-24(34-25)23(35-28)22(33-27(30)21-16-11-8-12-17-21)19-32-26(29)20-14-9-7-10-15-20/h7-12,14-17,22-25,28H,2-6,13,18-19H2,1H3/t22-,23+,24-,25-,28+/m1/s1
InChIKeyCIIYQGNVAPHHOH-SMOQRCJMSA-N
MW482.57 g/mol
LogP4.94
Rot. Bonds14

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

[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate (PubChem CID 15945909) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate
PubChem CID15945909
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate
SMILESCCCCCCCCO[C@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]2O[C@@H]12
InChIInChI=1S/C28H34O7/c1-2-3-4-5-6-13-18-31-28-25-24(34-25)23(35-28)22(33-27(30)21-16-11-8-12-17-21)19-32-26(29)20-14-9-7-10-15-20/h7-12,14-17,22-25,28H,2-6,13,18-19H2,1H3/t22-,23+,24-,25-,28+/m1/s1
InChIKeyCIIYQGNVAPHHOH-SMOQRCJMSA-N
XLogP4.94
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
hexyl benzoate
CID 23235
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
2-aminodecyl benzoate
CID 141308993

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate (CID 15945909) is [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate is CCCCCCCCO[C@H]1O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]2O[C@@H]12.
What is the InChIKey of [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate?
The InChIKey is CIIYQGNVAPHHOH-SMOQRCJMSA-N. The full InChI is InChI=1S/C28H34O7/c1-2-3-4-5-6-13-18-31-28-25-24(34-25)23(35-28)22(33-27(30)21-16-11-8-12-17-21)19-32-26(29)20-14-9-7-10-15-20/h7-12,14-17,22-25,28H,2-6,13,18-19H2,1H3/t22-,23+,24-,25-,28+/m1/s1.
What are the key properties of [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate?
[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate has a molecular weight of 482.57 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate is sourced from PubChem (CID 15945909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).