methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

C29H38O5Si — CID 10743810

IUPACmethyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C(C(=O)OC)C[C@H]2O1
InChIInChI=1S/C29H38O5Si/c1-7-29(8-2)32-24-19-21(27(30)31-6)20-25(26(24)33-29)34-35(28(3,4)5,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,20,24-26H,7-8,19H2,1-6H3/t24-,25+,26-/m1/s1
InChIKeyKETNDPTVPHJMBT-UODIDJSMSA-N
MW494.70 g/mol
LogP4.74
Rot. Bonds7

About methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (PubChem CID 10743810) has the molecular formula C29H38O5Si and a molecular weight of 494.70 g/mol. Its IUPAC name is methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
PubChem CID10743810
Molecular FormulaC29H38O5Si
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Namemethyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
SMILESCCC1(CC)O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C(C(=O)OC)C[C@H]2O1
InChIInChI=1S/C29H38O5Si/c1-7-29(8-2)32-24-19-21(27(30)31-6)20-25(26(24)33-29)34-35(28(3,4)5,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,20,24-26H,7-8,19H2,1-6H3/t24-,25+,26-/m1/s1
InChIKeyKETNDPTVPHJMBT-UODIDJSMSA-N
XLogP4.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxycyclohexene-1-carboxylate
CID 54720201
ethyl (5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650097
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate
CID 162704189
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
1-O-tert-butyl 5-O-methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
CID 68640757
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236
[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methoxycarbonylcyclopent-2-en-1-yl]-dimethylsulfanium
CID 23256427
methyl (4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(dimethylamino)cyclopentene-1-carboxylate
CID 23256423
[(2'R,3aR,5S,6S)-2'-ethyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-diphenylsilane
CID 164935034
[(2'S,3aR,5S,6S)-2'-ethyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-yl]oxy-tert-butyl-diphenylsilane
CID 164935048
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate (CID 10743810) is methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is CCC1(CC)O[C@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C(C(=O)OC)C[C@H]2O1.
What is the InChIKey of methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
The InChIKey is KETNDPTVPHJMBT-UODIDJSMSA-N. The full InChI is InChI=1S/C29H38O5Si/c1-7-29(8-2)32-24-19-21(27(30)31-6)20-25(26(24)33-29)34-35(28(3,4)5,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,20,24-26H,7-8,19H2,1-6H3/t24-,25+,26-/m1/s1.
What are the key properties of methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate?
methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate has a molecular weight of 494.70 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7S,7aR)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-diethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 10743810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).