methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C17H20O7 — CID 11056799

IUPACmethyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C17H20O7/c1-10(18)22-12-8-17(20,16(19)21-2)9-13-14(12)24-15(23-13)11-6-4-3-5-7-11/h3-7,12-15,20H,8-9H2,1-2H3/t12-,13-,14+,15?,17-/m1/s1
InChIKeyQEKKEDYOJQLHEG-JPHNIFDFSA-N
MW336.34 g/mol
LogP1.10
Rot. Bonds3

About methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 11056799) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID11056799
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Namemethyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)O[C@@H]2C1
InChIInChI=1S/C17H20O7/c1-10(18)22-12-8-17(20,16(19)21-2)9-13-14(12)24-15(23-13)11-6-4-3-5-7-11/h3-7,12-15,20H,8-9H2,1-2H3/t12-,13-,14+,15?,17-/m1/s1
InChIKeyQEKKEDYOJQLHEG-JPHNIFDFSA-N
XLogP1.10
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl (3aR,5R,7S,7aR)-7-benzoyloxy-5-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 129438681
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 54155498
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate
CID 10990925
[(1R,2S,5R)-2-benzoyloxy-5-hydroxy-5-methoxycarbonyl-3-oxocyclohexyl] benzoate
CID 11090926
[(2R,4aR,6R,7R,8S,8aR)-8-acetyloxy-6-formyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11279979
dimethyl (2S,5R)-5-phenyl-2-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 11222265
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(3R,9S)-3-methoxy-5-oxo-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-8-yl] acetate
CID 135022464

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 11056799) is methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(O)C[C@@H](OC(C)=O)[C@@H]2OC(c3ccccc3)O[C@@H]2C1.
What is the InChIKey of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is QEKKEDYOJQLHEG-JPHNIFDFSA-N. The full InChI is InChI=1S/C17H20O7/c1-10(18)22-12-8-17(20,16(19)21-2)9-13-14(12)24-15(23-13)11-6-4-3-5-7-11/h3-7,12-15,20H,8-9H2,1-2H3/t12-,13-,14+,15?,17-/m1/s1.
What are the key properties of methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11056799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).