[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C21H20O7 — CID 11153319

IUPAC[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20O7/c1-24-21-18(27-19(23)13-8-4-2-5-9-13)16(22)17-15(26-21)12-25-20(28-17)14-10-6-3-7-11-14/h2-11,15,17-18,20-21H,12H2,1H3/t15-,17-,18-,20-,21+/m1/s1
InChIKeyFHAXUFLTVPLBFM-XAVVYEHISA-N
MW384.38 g/mol
LogP2.27
Rot. Bonds4

About [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 11153319) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID11153319
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20O7/c1-24-21-18(27-19(23)13-8-4-2-5-9-13)16(22)17-15(26-21)12-25-20(28-17)14-10-6-3-7-11-14/h2-11,15,17-18,20-21H,12H2,1H3/t15-,17-,18-,20-,21+/m1/s1
InChIKeyFHAXUFLTVPLBFM-XAVVYEHISA-N
XLogP2.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
Piperenol A triacetate
CID 14890279
Benzoyl glucuronide
CID 115145
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
Ethanone, 1,2-diphenyl-2-((tetrahydro-2H-pyran-2-yl)oxy)-
CID 103509
3-(Benzoyloxy)-2-hydroxypropyl beta-d-glucopyranosiduronic acid
CID 45783079
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 10973190
Methyl 2,3-di-o-benzoylpentopyranoside
CID 260747

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 11153319) is [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is FHAXUFLTVPLBFM-XAVVYEHISA-N. The full InChI is InChI=1S/C21H20O7/c1-24-21-18(27-19(23)13-8-4-2-5-9-13)16(22)17-15(26-21)12-25-20(28-17)14-10-6-3-7-11-14/h2-11,15,17-18,20-21H,12H2,1H3/t15-,17-,18-,20-,21+/m1/s1.
What are the key properties of [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 384.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 11153319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).