methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate

C29H58O4Si2 — CID 12016393

IUPACmethyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
SMILESC=CCC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O4Si2/c1-13-14-19-23-24(20-17-15-16-18-21-27(30)31-8)26(33-35(11,12)29(5,6)7)22-25(23)32-34(9,10)28(2,3)4/h13,23-26H,1,14-22H2,2-12H3/t23-,24-,25-,26+/m1/s1
InChIKeyPWTBJXWGKRHHSX-POTDNYQPSA-N
MW526.95 g/mol
LogP8.88
Rot. Bonds14

About methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate (PubChem CID 12016393) has the molecular formula C29H58O4Si2 and a molecular weight of 526.95 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
PubChem CID12016393
Molecular FormulaC29H58O4Si2
Molecular Weight526.95 g/mol
Exact Mass526.39
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
SMILESC=CCC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58O4Si2/c1-13-14-19-23-24(20-17-15-16-18-21-27(30)31-8)26(33-35(11,12)29(5,6)7)22-25(23)32-34(9,10)28(2,3)4/h13,23-26H,1,14-22H2,2-12H3/t23-,24-,25-,26+/m1/s1
InChIKeyPWTBJXWGKRHHSX-POTDNYQPSA-N
XLogP8.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 58.88
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 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate (CID 12016393) is methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate is C=CCC[C@@H]1[C@@H](CCCCCCC(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
The InChIKey is PWTBJXWGKRHHSX-POTDNYQPSA-N. The full InChI is InChI=1S/C29H58O4Si2/c1-13-14-19-23-24(20-17-15-16-18-21-27(30)31-8)26(33-35(11,12)29(5,6)7)22-25(23)32-34(9,10)28(2,3)4/h13,23-26H,1,14-22H2,2-12H3/t23-,24-,25-,26+/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate has a molecular weight of 526.95 g/mol, XLogP of 8.88, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate is sourced from PubChem (CID 12016393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).