[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate

C14H16O6 — CID 22887290

IUPAC[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@]2(O)C[C@]12O
InChIInChI=1S/C14H16O6/c1-18-12-14(17)8-13(14,16)10(20-12)7-19-11(15)9-5-3-2-4-6-9/h2-6,10,12,16-17H,7-8H2,1H3/t10-,12-,13-,14+/m1/s1
InChIKeyJYRXFTVQCRXEGO-ZRJCITRHSA-N
MW280.28 g/mol
LogP0.08
Rot. Bonds4

About [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate

[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (PubChem CID 22887290) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
PubChem CID22887290
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@]2(O)C[C@]12O
InChIInChI=1S/C14H16O6/c1-18-12-14(17)8-13(14,16)10(20-12)7-19-11(15)9-5-3-2-4-6-9/h2-6,10,12,16-17H,7-8H2,1H3/t10-,12-,13-,14+/m1/s1
InChIKeyJYRXFTVQCRXEGO-ZRJCITRHSA-N
XLogP0.08
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(2R,3S,4R)-3-ethynyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 10637363
[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate
CID 70973156
[(2R,3R,4R)-3,4,5-trihydroxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 174224819
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate
CID 174224824
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
CID 123592452

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The IUPAC name of [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (CID 22887290) is [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@]2(O)C[C@]12O.
What is the InChIKey of [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The InChIKey is JYRXFTVQCRXEGO-ZRJCITRHSA-N. The full InChI is InChI=1S/C14H16O6/c1-18-12-14(17)8-13(14,16)10(20-12)7-19-11(15)9-5-3-2-4-6-9/h2-6,10,12,16-17H,7-8H2,1H3/t10-,12-,13-,14+/m1/s1.
What are the key properties of [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate has a molecular weight of 280.28 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is sourced from PubChem (CID 22887290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).