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

C17H30O5Si — CID 10903993

IUPACmethyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H30O5Si/c1-16(2,3)23(7,8)22-13-10-11(15(18)19-6)9-12-14(13)21-17(4,5)20-12/h9,12-14H,10H2,1-8H3/t12-,13-,14-/m1/s1
InChIKeyMMNCQLAHTPASIJ-MGPQQGTHSA-N
MW342.51 g/mol
LogP3.40
Rot. Bonds3

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

methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 10903993) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID10903993
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Namemethyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H30O5Si/c1-16(2,3)23(7,8)22-13-10-11(15(18)19-6)9-12-14(13)21-17(4,5)20-12/h9,12-14H,10H2,1-8H3/t12-,13-,14-/m1/s1
InChIKeyMMNCQLAHTPASIJ-MGPQQGTHSA-N
XLogP3.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
Sydowether
CID 146682677
Ethyl 3,4-O-isopropylideneshikimate
CID 15667530
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 86703721
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
methyl (3aR,6S,7S,7aR)-7-acetyloxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 60027118
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
Methyl 7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14293545
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
methyl (3aS,7R,7aR)-7-(methoxymethoxy)spiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 12158790
methyl (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylate
CID 14414086

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 10903993) is methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is MMNCQLAHTPASIJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-16(2,3)23(7,8)22-13-10-11(15(18)19-6)9-12-14(13)21-17(4,5)20-12/h9,12-14H,10H2,1-8H3/t12-,13-,14-/m1/s1.
What are the key properties of methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 342.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).