ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate

C28H30O7 — CID 10096615

IUPACethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2C[C@H]3OC(C)(C)O[C@H]3[C@H]12
InChIInChI=1S/C28H30O7/c1-4-31-27(30)21-15-22(20-14-23-25(24(20)21)35-28(2,3)34-23)33-26(29)18-10-12-19(13-11-18)32-16-17-8-6-5-7-9-17/h5-13,15,20,22-25H,4,14,16H2,1-3H3/t20-,22+,23+,24-,25+/m0/s1
InChIKeyDAEDZJOZZDKSJH-DDBGIMTGSA-N
MW478.54 g/mol
LogP4.45
Rot. Bonds7

About ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate

ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate (PubChem CID 10096615) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
PubChem CID10096615
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Nameethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2C[C@H]3OC(C)(C)O[C@H]3[C@H]12
InChIInChI=1S/C28H30O7/c1-4-31-27(30)21-15-22(20-14-23-25(24(20)21)35-28(2,3)34-23)33-26(29)18-10-12-19(13-11-18)32-16-17-8-6-5-7-9-17/h5-13,15,20,22-25H,4,14,16H2,1-3H3/t20-,22+,23+,24-,25+/m0/s1
InChIKeyDAEDZJOZZDKSJH-DDBGIMTGSA-N
XLogP4.45
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate with MolForge

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Related Compounds

ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
CID 10255177
[(1R,2S,6R,8R,9S,10R,12R)-12-(acetyloxymethyl)-4,4-dimethyl-3,5,11-trioxatetracyclo[6.4.0.02,6.010,12]dodecan-9-yl] 4-phenylmethoxybenzoate
CID 10255178
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
[(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
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3,4,5-tris(phenylmethoxy)benzoate
CID 102310963
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
acetamido 4-phenylmethoxybenzoate
CID 174287466
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
The IUPAC name of ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate (CID 10096615) is ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
The canonical SMILES for ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate is CCOC(=O)C1=C[C@@H](OC(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]2C[C@H]3OC(C)(C)O[C@H]3[C@H]12.
What is the InChIKey of ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
The InChIKey is DAEDZJOZZDKSJH-DDBGIMTGSA-N. The full InChI is InChI=1S/C28H30O7/c1-4-31-27(30)21-15-22(20-14-23-25(24(20)21)35-28(2,3)34-23)33-26(29)18-10-12-19(13-11-18)32-16-17-8-6-5-7-9-17/h5-13,15,20,22-25H,4,14,16H2,1-3H3/t20-,22+,23+,24-,25+/m0/s1.
What are the key properties of ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate?
ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate has a molecular weight of 478.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,3bS,6S,6aR,7aR)-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate is sourced from PubChem (CID 10096615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).