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

C17H32O7Si — CID 59912939

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

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

methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (PubChem CID 59912939) has the molecular formula C17H32O7Si and a molecular weight of 376.52 g/mol. Its IUPAC name is methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
PubChem CID59912939
Molecular FormulaC17H32O7Si
Molecular Weight376.52 g/mol
Exact Mass376.19
IUPAC Namemethyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C17H32O7Si/c1-15(2,3)25(7,8)24-10-9-17(20,14(19)21-6)13(18)12-11(10)22-16(4,5)23-12/h10-13,18,20H,9H2,1-8H3/t10-,11-,12-,13+,17-/m1/s1
InChIKeyWKPLHRHZDKRRSC-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 (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
methyl 2-[(3aR,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]acetate
CID 102427023
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-sulfonic acid
CID 174457520
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
cis-methyl (3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-1,2-dihydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91520518

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate (CID 59912939) is methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
The InChIKey is WKPLHRHZDKRRSC-WLEJMLQUSA-N. The full InChI is InChI=1S/C17H32O7Si/c1-15(2,3)25(7,8)24-10-9-17(20,14(19)21-6)13(18)12-11(10)22-16(4,5)23-12/h10-13,18,20H,9H2,1-8H3/t10-,11-,12-,13+,17-/m1/s1.
What are the key properties of methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate?
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-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 (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 59912939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).