[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

C29H54O5Si — CID 71517277

IUPAC[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@H](CC(=O)O[C@H](CCCCCCCCC)C[C@@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O5Si/c1-11-14-15-16-17-18-19-20-24(21-26-25(13-3)32-29(7,8)33-26)31-27(30)22-23(12-2)34-35(9,10)28(4,5)6/h12-13,23-26H,2-3,11,14-22H2,1,4-10H3/t23-,24-,25+,26+/m1/s1
InChIKeyOAELNIFOVSXODY-XPGKHFPBSA-N
MW510.83 g/mol
LogP8.10
Rot. Bonds17

About [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate

[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (PubChem CID 71517277) has the molecular formula C29H54O5Si and a molecular weight of 510.83 g/mol. Its IUPAC name is [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
PubChem CID71517277
Molecular FormulaC29H54O5Si
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Name[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
SMILESC=C[C@H](CC(=O)O[C@H](CCCCCCCCC)C[C@@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O5Si/c1-11-14-15-16-17-18-19-20-24(21-26-25(13-3)32-29(7,8)33-26)31-27(30)22-23(12-2)34-35(9,10)28(4,5)6/h12-13,23-26H,2-3,11,14-22H2,1,4-10H3/t23-,24-,25+,26+/m1/s1
InChIKeyOAELNIFOVSXODY-XPGKHFPBSA-N
XLogP8.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 58.10
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 [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The IUPAC name of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate (CID 71517277) is [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate.
What is the SMILES notation for [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The canonical SMILES for [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is C=C[C@H](CC(=O)O[C@H](CCCCCCCCC)C[C@@H]1OC(C)(C)O[C@H]1C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
The InChIKey is OAELNIFOVSXODY-XPGKHFPBSA-N. The full InChI is InChI=1S/C29H54O5Si/c1-11-14-15-16-17-18-19-20-24(21-26-25(13-3)32-29(7,8)33-26)31-27(30)22-23(12-2)34-35(9,10)28(4,5)6/h12-13,23-26H,2-3,11,14-22H2,1,4-10H3/t23-,24-,25+,26+/m1/s1.
What are the key properties of [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate?
[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate has a molecular weight of 510.83 g/mol, XLogP of 8.10, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate is sourced from PubChem (CID 71517277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).