diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate

C35H46O5Si — CID 10984700

IUPACdiethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(C(=O)OCC)C(=O)OCC)[C@@H]12
InChIInChI=1S/C35H46O5Si/c1-8-38-31(36)35(32(37)39-9-2,29-21-23-34(7)22-20-26(3)30(29)34)24-25-40-41(33(4,5)6,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,21,23,29-30H,3,8-9,20,22,24-25H2,1-2,4-7H3/t29-,30+,34-/m0/s1
InChIKeyQYDRUBVGUHZWDE-LITRCPILSA-N
MW574.83 g/mol
LogP6.22
Rot. Bonds11

About diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate

diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate (PubChem CID 10984700) has the molecular formula C35H46O5Si and a molecular weight of 574.83 g/mol. Its IUPAC name is diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate
PubChem CID10984700
Molecular FormulaC35H46O5Si
Molecular Weight574.83 g/mol
Exact Mass574.31
IUPAC Namediethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(C(=O)OCC)C(=O)OCC)[C@@H]12
InChIInChI=1S/C35H46O5Si/c1-8-38-31(36)35(32(37)39-9-2,29-21-23-34(7)22-20-26(3)30(29)34)24-25-40-41(33(4,5)6,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,21,23,29-30H,3,8-9,20,22,24-25H2,1-2,4-7H3/t29-,30+,34-/m0/s1
InChIKeyQYDRUBVGUHZWDE-LITRCPILSA-N
XLogP6.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate with MolForge

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Related Compounds

dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 49831475
Diethyl 2-allyl-2-(3,3-diphenylpropyl)malonate
CID 164888460
trans-diethyl (3S,4R)-3-[[dimethyl(phenyl)silyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 10738321
cis-dimethyl (3S,4S)-3-[[[tert-butyl(diphenyl)silyl]oxy-dimethylsilyl]methyl]-4-methylcyclopentane-1,1-dicarboxylate
CID 15473513
methyl (3aR,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 24894963
(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione
CID 52912566
dimethyl (3S,3aR,6R)-7-methyl-3,6-diphenyl-4-tri(propan-2-yl)silyloxy-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101513186
dimethyl (3S,3aR,6R,6aS)-6a-ethenyl-3,6-diphenyl-4-tri(propan-2-yl)silyloxy-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 101513192
Dipropan-2-yl 2-(acetyloxymethyl)-4-phenylcyclopentane-1,1-dicarboxylate
CID 101524351
propan-2-yl 3-oxo-5-phenyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524358
diethyl 2-[(E)-3-methyl-5-phenyl-1-trimethylsilylpent-1-en-3-yl]propanedioate
CID 101867614
methyl (3aR,5R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 102409804

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate?
The IUPAC name of diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate (CID 10984700) is diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate is C=C1CC[C@@]2(C)C=C[C@H](C(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)(C(=O)OCC)C(=O)OCC)[C@@H]12.
What is the InChIKey of diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate?
The InChIKey is QYDRUBVGUHZWDE-LITRCPILSA-N. The full InChI is InChI=1S/C35H46O5Si/c1-8-38-31(36)35(32(37)39-9-2,29-21-23-34(7)22-20-26(3)30(29)34)24-25-40-41(33(4,5)6,27-16-12-10-13-17-27)28-18-14-11-15-19-28/h10-19,21,23,29-30H,3,8-9,20,22,24-25H2,1-2,4-7H3/t29-,30+,34-/m0/s1.
What are the key properties of diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate?
diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate has a molecular weight of 574.83 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate is sourced from PubChem (CID 10984700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).