[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate

C27H34O5Si — CID 56655333

IUPAC[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate
SMILESC=C1[C@H](OC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H34O5Si/c1-19-23(25(16-24(19)31-18-28)32-33(5,6)27(2,3)4)17-30-26(29)22-14-12-21(13-15-22)20-10-8-7-9-11-20/h7-15,18,23-25H,1,16-17H2,2-6H3/t23-,24+,25-/m0/s1
InChIKeyJVUAACPTIMBFHP-GVAUOCQISA-N
MW466.65 g/mol
LogP6.02
Rot. Bonds8

About [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate

[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate (PubChem CID 56655333) has the molecular formula C27H34O5Si and a molecular weight of 466.65 g/mol. Its IUPAC name is [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate
PubChem CID56655333
Molecular FormulaC27H34O5Si
Molecular Weight466.65 g/mol
Exact Mass466.22
IUPAC Name[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate
SMILESC=C1[C@H](OC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H34O5Si/c1-19-23(25(16-24(19)31-18-28)32-33(5,6)27(2,3)4)17-30-26(29)22-14-12-21(13-15-22)20-10-8-7-9-11-20/h7-15,18,23-25H,1,16-17H2,2-6H3/t23-,24+,25-/m0/s1
InChIKeyJVUAACPTIMBFHP-GVAUOCQISA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate?
The IUPAC name of [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate (CID 56655333) is [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate.
What is the SMILES notation for [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate?
The canonical SMILES for [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate is C=C1[C@H](OC=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate?
The InChIKey is JVUAACPTIMBFHP-GVAUOCQISA-N. The full InChI is InChI=1S/C27H34O5Si/c1-19-23(25(16-24(19)31-18-28)32-33(5,6)27(2,3)4)17-30-26(29)22-14-12-21(13-15-22)20-10-8-7-9-11-20/h7-15,18,23-25H,1,16-17H2,2-6H3/t23-,24+,25-/m0/s1.
What are the key properties of [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate?
[(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate has a molecular weight of 466.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyloxy-2-methylidenecyclopentyl]methyl 4-phenylbenzoate is sourced from PubChem (CID 56655333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).