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

C26H52O4Si2 — CID 173421031

IUPACmethyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate
SMILESC=C(CCCCC(=O)OC)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O4Si2/c1-20(15-13-14-16-24(27)28-8)21-17-18-23(30-32(11,12)26(5,6)7)22(21)19-29-31(9,10)25(2,3)4/h21-23H,1,13-19H2,2-12H3/t21-,22+,23-/m0/s1
InChIKeyCHIQTSJHTIIQKD-ZRBLBEILSA-N
MW484.87 g/mol
LogP7.71
Rot. Bonds11

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

methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate (PubChem CID 173421031) has the molecular formula C26H52O4Si2 and a molecular weight of 484.87 g/mol. Its IUPAC name is methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate
PubChem CID173421031
Molecular FormulaC26H52O4Si2
Molecular Weight484.87 g/mol
Exact Mass484.34
IUPAC Namemethyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate
SMILESC=C(CCCCC(=O)OC)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O4Si2/c1-20(15-13-14-16-24(27)28-8)21-17-18-23(30-32(11,12)26(5,6)7)22(21)19-29-31(9,10)25(2,3)4/h21-23H,1,13-19H2,2-12H3/t21-,22+,23-/m0/s1
InChIKeyCHIQTSJHTIIQKD-ZRBLBEILSA-N
XLogP7.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate?
The IUPAC name of methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate (CID 173421031) is methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate.
What is the SMILES notation for methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate?
The canonical SMILES for methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate is C=C(CCCCC(=O)OC)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate?
The InChIKey is CHIQTSJHTIIQKD-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H52O4Si2/c1-20(15-13-14-16-24(27)28-8)21-17-18-23(30-32(11,12)26(5,6)7)22(21)19-29-31(9,10)25(2,3)4/h21-23H,1,13-19H2,2-12H3/t21-,22+,23-/m0/s1.
What are the key properties of methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate?
methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate has a molecular weight of 484.87 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]hept-6-enoate is sourced from PubChem (CID 173421031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).