dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate

C29H40O5Si — CID 135010194

IUPACdimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate
SMILESC=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CCC(=O)OC)CC(=O)OC
InChIInChI=1S/C29H40O5Si/c1-23(24(22-28(31)33-6)19-20-27(30)32-5)14-13-21-34-35(29(2,3)4,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,24H,1,13-14,19-22H2,2-6H3/t24-/m0/s1
InChIKeyQREXQGWSNAZGFQ-DEOSSOPVSA-N
MW496.72 g/mol
LogP5.03
Rot. Bonds13

About dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate

dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate (PubChem CID 135010194) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate.

Molecular Properties

Compound Namedimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate
PubChem CID135010194
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Namedimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate
SMILESC=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CCC(=O)OC)CC(=O)OC
InChIInChI=1S/C29H40O5Si/c1-23(24(22-28(31)33-6)19-20-27(30)32-5)14-13-21-34-35(29(2,3)4,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,24H,1,13-14,19-22H2,2-6H3/t24-/m0/s1
InChIKeyQREXQGWSNAZGFQ-DEOSSOPVSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate?
The IUPAC name of dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate (CID 135010194) is dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate.
What is the SMILES notation for dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate?
The canonical SMILES for dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate is C=C(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CCC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate?
The InChIKey is QREXQGWSNAZGFQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-23(24(22-28(31)33-6)19-20-27(30)32-5)14-13-21-34-35(29(2,3)4,25-15-9-7-10-16-25)26-17-11-8-12-18-26/h7-12,15-18,24H,1,13-14,19-22H2,2-6H3/t24-/m0/s1.
What are the key properties of dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate?
dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate has a molecular weight of 496.72 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]hexanedioate is sourced from PubChem (CID 135010194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).