methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

C17H32O7Si — CID 59912934

IUPACmethyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C17H32O7Si/c1-15(2,3)25(7,8)24-12-11-10(22-16(4,5)23-11)9-17(20,13(12)18)14(19)21-6/h10-13,18,20H,9H2,1-8H3/t10-,11-,12-,13+,17-/m1/s1
InChIKeyFEBMYBBIWOJNKM-WLEJMLQUSA-N
MW376.52 g/mol
LogP1.57
Rot. Bonds3

About methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate

methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 59912934) has the molecular formula C17H32O7Si and a molecular weight of 376.52 g/mol. Its IUPAC name is methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID59912934
Molecular FormulaC17H32O7Si
Molecular Weight376.52 g/mol
Exact Mass376.19
IUPAC Namemethyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C17H32O7Si/c1-15(2,3)25(7,8)24-12-11-10(22-16(4,5)23-11)9-17(20,13(12)18)14(19)21-6/h10-13,18,20H,9H2,1-8H3/t10-,11-,12-,13+,17-/m1/s1
InChIKeyFEBMYBBIWOJNKM-WLEJMLQUSA-N
XLogP1.57
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
Ethyl (3aR,5R,7R,7aS)-Hexahydro-5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylic Acid Ester
CID 10199085
Methyl (3ar,5r,7r,7as)-5,7-dihydroxy-2.2-dimethylhexahydro-1,3-benzodioxole-5-carboxylate
CID 11680350
methyl (3aR,5R,7R,7aS)-2,2-diethyl-5,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11011185
Fsyntadrqijfgw-qgovlljgsa-
CID 21726205
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(5R,6R,8R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-7-one
CID 101854966
2-trimethylsilylethoxymethyl (1S,2S,3S,4S,5R)-2-acetyloxy-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 134930480
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 166449036
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 15720341
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 15720346

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 59912934) is methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(O)C[C@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is FEBMYBBIWOJNKM-WLEJMLQUSA-N. The full InChI is InChI=1S/C17H32O7Si/c1-15(2,3)25(7,8)24-12-11-10(22-16(4,5)23-11)9-17(20,13(12)18)14(19)21-6/h10-13,18,20H,9H2,1-8H3/t10-,11-,12-,13+,17-/m1/s1.
What are the key properties of methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate has a molecular weight of 376.52 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5R,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 59912934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).