[(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

C28H30O8 — CID 10255178

IUPAC[(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
SMILESCC(=O)OC[C@@]12O[C@@H]1[C@@H](OC(=O)c1ccc(OCc3ccccc3)cc1)[C@@H]1C[C@H]3OC(C)(C)O[C@H]3[C@@H]12
InChIInChI=1S/C28H30O8/c1-16(29)32-15-28-22-20(13-21-24(22)35-27(2,3)34-21)23(25(28)36-28)33-26(30)18-9-11-19(12-10-18)31-14-17-7-5-4-6-8-17/h4-12,20-25H,13-15H2,1-3H3/t20-,21-,22-,23+,24-,25-,28+/m1/s1
InChIKeyZLWBEYKDVDJFMX-HQEWOGIFSA-N
MW494.54 g/mol
LogP3.66
Rot. Bonds7

About [(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

[(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 (PubChem CID 10255178) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10255178
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name[(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
SMILESCC(=O)OC[C@@]12O[C@@H]1[C@@H](OC(=O)c1ccc(OCc3ccccc3)cc1)[C@@H]1C[C@H]3OC(C)(C)O[C@H]3[C@@H]12
InChIInChI=1S/C28H30O8/c1-16(29)32-15-28-22-20(13-21-24(22)35-27(2,3)34-21)23(25(28)36-28)33-26(30)18-9-11-19(12-10-18)31-14-17-7-5-4-6-8-17/h4-12,20-25H,13-15H2,1-3H3/t20-,21-,22-,23+,24-,25-,28+/m1/s1
InChIKeyZLWBEYKDVDJFMX-HQEWOGIFSA-N
XLogP3.66
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(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
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
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
[(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
[(1S,2R,6R,7S,8S,9S,10R,12S,13R)-9-acetyloxy-8-amino-4,4-dimethyl-7-phenylmethoxy-12-(phenylmethoxymethyl)-3,5,11-trioxatetracyclo[6.5.0.02,6.010,12]tridecan-13-yl] acetate
CID 154718177
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
CID 18666558
[(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
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
(2-morpholin-4-yl-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607617

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@]12O[C@@H]1[C@@H](OC(=O)c1ccc(OCc3ccccc3)cc1)[C@@H]1C[C@H]3OC(C)(C)O[C@H]3[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is ZLWBEYKDVDJFMX-HQEWOGIFSA-N. The full InChI is InChI=1S/C28H30O8/c1-16(29)32-15-28-22-20(13-21-24(22)35-27(2,3)34-21)23(25(28)36-28)33-26(30)18-9-11-19(12-10-18)31-14-17-7-5-4-6-8-17/h4-12,20-25H,13-15H2,1-3H3/t20-,21-,22-,23+,24-,25-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10255178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).