[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate

C22H32O5Si — CID 11732215

IUPAC[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32O5Si/c1-15(23)25-20-18(27-28(5,6)22(2,3)4)13-12-17-14-24-21(26-19(17)20)16-10-8-7-9-11-16/h7-13,17-21H,14H2,1-6H3/t17-,18+,19-,20-,21?/m1/s1
InChIKeyNHVRSAOXIJNQNE-YNBHDNDASA-N
MW404.58 g/mol
LogP4.61
Rot. Bonds4

About [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate

[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate (PubChem CID 11732215) has the molecular formula C22H32O5Si and a molecular weight of 404.58 g/mol. Its IUPAC name is [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate
PubChem CID11732215
Molecular FormulaC22H32O5Si
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32O5Si/c1-15(23)25-20-18(27-28(5,6)22(2,3)4)13-12-17-14-24-21(26-19(17)20)16-10-8-7-9-11-16/h7-13,17-21H,14H2,1-6H3/t17-,18+,19-,20-,21?/m1/s1
InChIKeyNHVRSAOXIJNQNE-YNBHDNDASA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 11049994
(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577
(6S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 157295900
[(2R,4aS,6R,7S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 102377692
[(6R,8S,8aS)-6,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 157142781
(2R,4aR,6S,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11101354
N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
CID 134971356
[(1S,2S,3S,6S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-12-phenyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methanol
CID 11373474
[(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

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate?
The IUPAC name of [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate (CID 11732215) is [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate?
The canonical SMILES for [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(c3ccccc3)OC[C@H]2C=C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate?
The InChIKey is NHVRSAOXIJNQNE-YNBHDNDASA-N. The full InChI is InChI=1S/C22H32O5Si/c1-15(23)25-20-18(27-28(5,6)22(2,3)4)13-12-17-14-24-21(26-19(17)20)16-10-8-7-9-11-16/h7-13,17-21H,14H2,1-6H3/t17-,18+,19-,20-,21?/m1/s1.
What are the key properties of [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate?
[(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate has a molecular weight of 404.58 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-8-yl] acetate is sourced from PubChem (CID 11732215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).