methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate

C27H52O5Si2 — CID 22840026

IUPACmethyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate
SMILESC=C(CCCCC(=O)OC)[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C27H52O5Si2/c1-20(15-13-14-16-24(29)30-8)25-21(18-28)17-23(32-34(11,12)27(5,6)7)22(25)19-31-33(9,10)26(2,3)4/h18,21-23,25H,1,13-17,19H2,2-12H3/t21-,22+,23-,25+/m0/s1
InChIKeyZYBQPDFIBFAWBJ-ONTNHIFESA-N
MW512.88 g/mol
LogP7.14
Rot. Bonds12

About methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate

methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate (PubChem CID 22840026) has the molecular formula C27H52O5Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate
PubChem CID22840026
Molecular FormulaC27H52O5Si2
Molecular Weight512.88 g/mol
Exact Mass512.34
IUPAC Namemethyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate
SMILESC=C(CCCCC(=O)OC)[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C27H52O5Si2/c1-20(15-13-14-16-24(29)30-8)25-21(18-28)17-23(32-34(11,12)27(5,6)7)22(25)19-31-33(9,10)26(2,3)4/h18,21-23,25H,1,13-17,19H2,2-12H3/t21-,22+,23-,25+/m0/s1
InChIKeyZYBQPDFIBFAWBJ-ONTNHIFESA-N
XLogP7.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate?
The IUPAC name of methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate (CID 22840026) is methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate.
What is the SMILES notation for methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate?
The canonical SMILES for methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate is C=C(CCCCC(=O)OC)[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=O.
What is the InChIKey of methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate?
The InChIKey is ZYBQPDFIBFAWBJ-ONTNHIFESA-N. The full InChI is InChI=1S/C27H52O5Si2/c1-20(15-13-14-16-24(29)30-8)25-21(18-28)17-23(32-34(11,12)27(5,6)7)22(25)19-31-33(9,10)26(2,3)4/h18,21-23,25H,1,13-17,19H2,2-12H3/t21-,22+,23-,25+/m0/s1.
What are the key properties of methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate?
methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate has a molecular weight of 512.88 g/mol, XLogP of 7.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-formylcyclopentyl]hept-6-enoate is sourced from PubChem (CID 22840026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).