[(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

C21H38O8Si — CID 44598841

IUPAC[(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
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(COC(C)=O)=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O8Si/c1-13(22)26-12-14-11-15(29-30(9,10)19(2,3)4)17-18(16(14)23)28-21(6,25-8)20(5,24-7)27-17/h11,15-18,23H,12H2,1-10H3/t15-,16+,17-,18-,20+,21+/m0/s1
InChIKeyNNOUQYOQTBEXRB-ZTEVBBAKSA-N
MW446.61 g/mol
LogP2.75
Rot. Bonds6

About [(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

[(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 (PubChem CID 44598841) has the molecular formula C21H38O8Si and a molecular weight of 446.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID44598841
Molecular FormulaC21H38O8Si
Molecular Weight446.61 g/mol
Exact Mass446.23
IUPAC Name[(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
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(COC(C)=O)=C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O8Si/c1-13(22)26-12-14-11-15(29-30(9,10)19(2,3)4)17-18(16(14)23)28-21(6,25-8)20(5,24-7)27-17/h11,15-18,23H,12H2,1-10H3/t15-,16+,17-,18-,20+,21+/m0/s1
InChIKeyNNOUQYOQTBEXRB-ZTEVBBAKSA-N
XLogP2.75
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl (2E)-2-[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-prop-2-enyloxan-4-ylidene]acetate
CID 59012158
(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,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
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
methyl (2E)-2-[(2S,3R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 101954342
[(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
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 59094710
[(2S,3S,4E,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 59566127
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91095615
[(2S,3S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-3-yl] propanoate
CID 91212106
[(2S,3S,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-7-yl]methanol
CID 21590197
[(1R,3S,4R,5R,7R,11S,13R,15S,17R,20S,21R,23S)-7-[(E,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybut-1-enyl]-4-hydroxy-21-prop-2-enyl-2,6,12,16,22-pentaoxapentacyclo[13.10.0.03,13.05,11.017,23]pentacosa-8,18,24-trien-20-yl] acetate
CID 23249166

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)C(COC(C)=O)=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-5-hydroxy-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is NNOUQYOQTBEXRB-ZTEVBBAKSA-N. The full InChI is InChI=1S/C21H38O8Si/c1-13(22)26-12-14-11-15(29-30(9,10)19(2,3)4)17-18(16(14)23)28-21(6,25-8)20(5,24-7)27-17/h11,15-18,23H,12H2,1-10H3/t15-,16+,17-,18-,20+,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 44598841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).