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

C22H26O5 — CID 101241157

IUPAC[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(OC23CC4CC(CC(C4)C2)C3)[C@@H]2O[C@H]12)c1ccccc1
InChIInChI=1S/C22H26O5/c23-20(16-4-2-1-3-5-16)24-12-17-18-19(26-18)21(25-17)27-22-9-13-6-14(10-22)8-15(7-13)11-22/h1-5,13-15,17-19,21H,6-12H2/t13?,14?,15?,17-,18-,19-,21?,22?/m1/s1
InChIKeyOKNQJZUTKUVEQR-SVMMUNQLSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds5

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

[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (PubChem CID 101241157) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
PubChem CID101241157
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(OC23CC4CC(CC(C4)C2)C3)[C@@H]2O[C@H]12)c1ccccc1
InChIInChI=1S/C22H26O5/c23-20(16-4-2-1-3-5-16)24-12-17-18-19(26-18)21(25-17)27-22-9-13-6-14(10-22)8-15(7-13)11-22/h1-5,13-15,17-19,21H,6-12H2/t13?,14?,15?,17-,18-,19-,21?,22?/m1/s1
InChIKeyOKNQJZUTKUVEQR-SVMMUNQLSA-N
XLogP3.32
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R)-4-(1-adamantyloxy)-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
[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11758951
[(2R,3S,6R)-6-(1-adamantyloxy)-3-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
CID 101424320
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(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,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
1-adamantyl benzoate
CID 2753105
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The IUPAC name of [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (CID 101241157) is [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(OC23CC4CC(CC(C4)C2)C3)[C@@H]2O[C@H]12)c1ccccc1.
What is the InChIKey of [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The InChIKey is OKNQJZUTKUVEQR-SVMMUNQLSA-N. The full InChI is InChI=1S/C22H26O5/c23-20(16-4-2-1-3-5-16)24-12-17-18-19(26-18)21(25-17)27-22-9-13-6-14(10-22)8-15(7-13)11-22/h1-5,13-15,17-19,21H,6-12H2/t13?,14?,15?,17-,18-,19-,21?,22?/m1/s1.
What are the key properties of [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate has a molecular weight of 370.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is sourced from PubChem (CID 101241157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).