[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate

C20H18O6 — CID 124525264

IUPAC[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H]2[C@@H]1O[C@@H]2COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O6/c21-19(13-7-3-1-4-8-13)23-11-15-17-18(25-15)16(26-17)12-24-20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1
InChIKeyKCTPRDJBGDNUES-XMTFNYHQSA-N
MW354.36 g/mol
LogP2.24
Rot. Bonds6

About [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate

[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate (PubChem CID 124525264) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
PubChem CID124525264
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H]2[C@@H]1O[C@@H]2COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18O6/c21-19(13-7-3-1-4-8-13)23-11-15-17-18(25-15)16(26-17)12-24-20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1
InChIKeyKCTPRDJBGDNUES-XMTFNYHQSA-N
XLogP2.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate with MolForge

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Related Compounds

[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(1R,2R,5R)-4-(1-adamantyloxy)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 101241157
[(1R,2R,4R,5R)-4-cyclohexyloxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11758951
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2R,3R,4S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 175174191

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate?
The IUPAC name of [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate (CID 124525264) is [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate.
What is the SMILES notation for [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate?
The canonical SMILES for [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H]2[C@@H]1O[C@@H]2COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate?
The InChIKey is KCTPRDJBGDNUES-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H18O6/c21-19(13-7-3-1-4-8-13)23-11-15-17-18(25-15)16(26-17)12-24-20(22)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+,17-,18-/m1/s1.
What are the key properties of [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate?
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate has a molecular weight of 354.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate is sourced from PubChem (CID 124525264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).