[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate

C33H40O6Si — CID 175984773

IUPAC[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
SMILESCC1(C)OC2CC(O)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(OC(=O)c3ccccc3)C2O1
InChIInChI=1S/C33H40O6Si/c1-31(2,3)40(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-23-33(35)21-27(29-28(22-33)38-32(4,5)39-29)37-30(34)24-15-9-6-10-16-24/h6-20,27-29,35H,21-23H2,1-5H3
InChIKeyNSRFMORAXAZULK-UHFFFAOYSA-N
MW560.76 g/mol
LogP4.83
Rot. Bonds7

About [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate

[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate (PubChem CID 175984773) has the molecular formula C33H40O6Si and a molecular weight of 560.76 g/mol. Its IUPAC name is [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate.

Molecular Properties

Compound Name[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
PubChem CID175984773
Molecular FormulaC33H40O6Si
Molecular Weight560.76 g/mol
Exact Mass560.26
IUPAC Name[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
SMILESCC1(C)OC2CC(O)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(OC(=O)c3ccccc3)C2O1
InChIInChI=1S/C33H40O6Si/c1-31(2,3)40(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-23-33(35)21-27(29-28(22-33)38-32(4,5)39-29)37-30(34)24-15-9-6-10-16-24/h6-20,27-29,35H,21-23H2,1-5H3
InChIKeyNSRFMORAXAZULK-UHFFFAOYSA-N
XLogP4.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(3aR,5R,7R,7aR)-7-benzoyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] benzoate
CID 10872965
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(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
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone
CID 101251521
ethyl (4S,4aS,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine-6-carboxylate
CID 102260340
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
CID 142743872

Frequently Asked Questions

What is the IUPAC name of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate?
The IUPAC name of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate (CID 175984773) is [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate.
What is the SMILES notation for [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate?
The canonical SMILES for [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate is CC1(C)OC2CC(O)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(OC(=O)c3ccccc3)C2O1.
What is the InChIKey of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate?
The InChIKey is NSRFMORAXAZULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O6Si/c1-31(2,3)40(25-17-11-7-12-18-25,26-19-13-8-14-20-26)36-23-33(35)21-27(29-28(22-33)38-32(4,5)39-29)37-30(34)24-15-9-6-10-16-24/h6-20,27-29,35H,21-23H2,1-5H3.
What are the key properties of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate?
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate has a molecular weight of 560.76 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate is sourced from PubChem (CID 175984773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).