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

C18H22O5 — CID 11758951

IUPAC[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC2CCCCC2)[C@@H]2O[C@@H]21)c1ccccc1
InChIInChI=1S/C18H22O5/c19-17(12-7-3-1-4-8-12)20-11-14-15-16(23-15)18(22-14)21-13-9-5-2-6-10-13/h1,3-4,7-8,13-16,18H,2,5-6,9-11H2/t14-,15-,16-,18-/m1/s1
InChIKeyMETPQZJLWYFMID-YFHUEUNASA-N
MW318.37 g/mol
LogP2.68
Rot. Bonds5

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

[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (PubChem CID 11758951) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
PubChem CID11758951
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC2CCCCC2)[C@@H]2O[C@@H]21)c1ccccc1
InChIInChI=1S/C18H22O5/c19-17(12-7-3-1-4-8-12)20-11-14-15-16(23-15)18(22-14)21-13-9-5-2-6-10-13/h1,3-4,7-8,13-16,18H,2,5-6,9-11H2/t14-,15-,16-,18-/m1/s1
InChIKeyMETPQZJLWYFMID-YFHUEUNASA-N
XLogP2.68
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 101241157
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate
CID 101058551
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The IUPAC name of [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (CID 11758951) is [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC2CCCCC2)[C@@H]2O[C@@H]21)c1ccccc1.
What is the InChIKey of [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The InChIKey is METPQZJLWYFMID-YFHUEUNASA-N. The full InChI is InChI=1S/C18H22O5/c19-17(12-7-3-1-4-8-12)20-11-14-15-16(23-15)18(22-14)21-13-9-5-2-6-10-13/h1,3-4,7-8,13-16,18H,2,5-6,9-11H2/t14-,15-,16-,18-/m1/s1.
What are the key properties of [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate has a molecular weight of 318.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is sourced from PubChem (CID 11758951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).