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

C21H20O6 — CID 90347964

IUPAC[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@@H]2O[C@]2(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-13(24-18(22)14-9-5-3-6-10-14)16-17(21(2)20(25-16)27-21)26-19(23)15-11-7-4-8-12-15/h3-13,16-17,20H,1-2H3/t13-,16-,17-,20-,21-/m1/s1
InChIKeyGLFLRBKSXNCOCF-GNPZUCITSA-N
MW368.39 g/mol
LogP2.97
Rot. Bonds5

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

[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate (PubChem CID 90347964) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
PubChem CID90347964
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@@H]2O[C@]2(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20O6/c1-13(24-18(22)14-9-5-3-6-10-14)16-17(21(2)20(25-16)27-21)26-19(23)15-11-7-4-8-12-15/h3-13,16-17,20H,1-2H3/t13-,16-,17-,20-,21-/m1/s1
InChIKeyGLFLRBKSXNCOCF-GNPZUCITSA-N
XLogP2.97
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 135903539
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CID 138108810
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(1S)-1-benzoyloxyethyl]oxan-2-yl]methyl benzoate
CID 10747502
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 26470268
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 15612713
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate?
The IUPAC name of [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate (CID 90347964) is [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate.
What is the SMILES notation for [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate?
The canonical SMILES for [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate is C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@@H]2O[C@]2(C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate?
The InChIKey is GLFLRBKSXNCOCF-GNPZUCITSA-N. The full InChI is InChI=1S/C21H20O6/c1-13(24-18(22)14-9-5-3-6-10-14)16-17(21(2)20(25-16)27-21)26-19(23)15-11-7-4-8-12-15/h3-13,16-17,20H,1-2H3/t13-,16-,17-,20-,21-/m1/s1.
What are the key properties of [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate?
[(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R)-3-[(1R)-1-benzoyloxyethyl]-5-methyl-2,6-dioxabicyclo[3.1.0]hexan-4-yl] benzoate is sourced from PubChem (CID 90347964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).