methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate

C27H48O3Si3 — CID 134919163

IUPACmethyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate
SMILESCOC(=O)[C@@]12C=CC3=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@H]([Si](C)(C)C)[C@@H]3[C@@H]1[C@H]2[Si](C)(C)C
InChIInChI=1S/C27H48O3Si3/c1-16(2)33(17(3)4,18(5)6)23-19-14-15-27(26(29)30-7)21(25(27)32(11,12)13)20(19)24(22(23)28)31(8,9)10/h14-18,20-21,24-25H,1-13H3/t20-,21+,24-,25+,27-/m0/s1
InChIKeyCPTNYPBBPIWSOP-ITMLTHPUSA-N
MW504.94 g/mol
LogP7.48
Rot. Bonds7

About methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate

methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate (PubChem CID 134919163) has the molecular formula C27H48O3Si3 and a molecular weight of 504.94 g/mol. Its IUPAC name is methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate
PubChem CID134919163
Molecular FormulaC27H48O3Si3
Molecular Weight504.94 g/mol
Exact Mass504.29
IUPAC Namemethyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate
SMILESCOC(=O)[C@@]12C=CC3=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@H]([Si](C)(C)C)[C@@H]3[C@@H]1[C@H]2[Si](C)(C)C
InChIInChI=1S/C27H48O3Si3/c1-16(2)33(17(3)4,18(5)6)23-19-14-15-27(26(29)30-7)21(25(27)32(11,12)13)20(19)24(22(23)28)31(8,9)10/h14-18,20-21,24-25H,1-13H3/t20-,21+,24-,25+,27-/m0/s1
InChIKeyCPTNYPBBPIWSOP-ITMLTHPUSA-N
XLogP7.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate?
The IUPAC name of methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate (CID 134919163) is methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate.
What is the SMILES notation for methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate?
The canonical SMILES for methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate is COC(=O)[C@@]12C=CC3=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)[C@@H]([Si](C)(C)C)[C@@H]3[C@@H]1[C@H]2[Si](C)(C)C.
What is the InChIKey of methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate?
The InChIKey is CPTNYPBBPIWSOP-ITMLTHPUSA-N. The full InChI is InChI=1S/C27H48O3Si3/c1-16(2)33(17(3)4,18(5)6)23-19-14-15-27(26(29)30-7)21(25(27)32(11,12)13)20(19)24(22(23)28)31(8,9)10/h14-18,20-21,24-25H,1-13H3/t20-,21+,24-,25+,27-/m0/s1.
What are the key properties of methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate?
methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate has a molecular weight of 504.94 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,1aR,6S,6aR,6bS)-5-oxo-1,6-bis(trimethylsilyl)-4-tri(propan-2-yl)silyl-1,6,6a,6b-tetrahydrocyclopropa[e]indene-1a-carboxylate is sourced from PubChem (CID 134919163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).