(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol

C19H36O6Si — CID 44598839

IUPAC(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(C)=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O6Si/c1-12-11-13(25-26(9,10)17(2,3)4)15-16(14(12)20)24-19(6,22-8)18(5,21-7)23-15/h11,13-16,20H,1-10H3/t13-,14+,15-,16-,18+,19+/m0/s1
InChIKeyRSGZJUIKEBSXSY-HDVFIIHRSA-N
MW388.58 g/mol
LogP3.21
Rot. Bonds4

About (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol

(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol (PubChem CID 44598839) has the molecular formula C19H36O6Si and a molecular weight of 388.58 g/mol. Its IUPAC name is (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
PubChem CID44598839
Molecular FormulaC19H36O6Si
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(C)=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O6Si/c1-12-11-13(25-26(9,10)17(2,3)4)15-16(14(12)20)24-19(6,22-8)18(5,21-7)23-15/h11,13-16,20H,1-10H3/t13-,14+,15-,16-,18+,19+/m0/s1
InChIKeyRSGZJUIKEBSXSY-HDVFIIHRSA-N
XLogP3.21
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2E,4S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-6-(2-trimethylsilylethoxymethoxy)-2-[2-tri(propan-2-yl)silyloxyethylidene]octan-1-ol
CID 25105534
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 44597666
[(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 44598841
(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 46180425
(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol
CID 134864925
[(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate
CID 135013964
8-[Tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]dec-8-en-7-ol
CID 135042829
(S)-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-(3,4-dihydro-2H-pyran-6-yl)methanol
CID 10687754
(4aS,6S,7S,8Z,10aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocin-7-ol
CID 12186177
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
CID 58304496
(Z,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
CID 89902110
(Z,1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
CID 89902111

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The IUPAC name of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol (CID 44598839) is (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The canonical SMILES for (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(C)=C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
The InChIKey is RSGZJUIKEBSXSY-HDVFIIHRSA-N. The full InChI is InChI=1S/C19H36O6Si/c1-12-11-13(25-26(9,10)17(2,3)4)15-16(14(12)20)24-19(6,22-8)18(5,21-7)23-15/h11,13-16,20H,1-10H3/t13-,14+,15-,16-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol?
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol has a molecular weight of 388.58 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3,6-trimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 44598839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).