(2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide

C34H51NO4Si — CID 88555861

IUPAC(2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC(C)C[C@@H](C)C(=O)N(C)OC
InChIInChI=1S/C34H51NO4Si/c1-26(24-28(3)33(36)35(7)37-8)21-22-32-27(2)25-29(39-32)16-15-23-38-40(34(4,5)6,30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-14,17-20,26,28-29,32H,2,15-16,21-25H2,1,3-8H3/t26?,28-,29+,32+/m1/s1
InChIKeyIRQPJLDBALDIEX-OHRGIKGSSA-N
MW565.87 g/mol
LogP6.52
Rot. Bonds14

About (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide

(2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide (PubChem CID 88555861) has the molecular formula C34H51NO4Si and a molecular weight of 565.87 g/mol. Its IUPAC name is (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide.

Molecular Properties

Compound Name(2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
PubChem CID88555861
Molecular FormulaC34H51NO4Si
Molecular Weight565.87 g/mol
Exact Mass565.36
IUPAC Name(2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC(C)C[C@@H](C)C(=O)N(C)OC
InChIInChI=1S/C34H51NO4Si/c1-26(24-28(3)33(36)35(7)37-8)21-22-32-27(2)25-29(39-32)16-15-23-38-40(34(4,5)6,30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-14,17-20,26,28-29,32H,2,15-16,21-25H2,1,3-8H3/t26?,28-,29+,32+/m1/s1
InChIKeyIRQPJLDBALDIEX-OHRGIKGSSA-N
XLogP6.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.87
LogP ≤ 56.52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
The IUPAC name of (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide (CID 88555861) is (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide.
What is the SMILES notation for (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
The canonical SMILES for (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide is C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC(C)C[C@@H](C)C(=O)N(C)OC.
What is the InChIKey of (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
The InChIKey is IRQPJLDBALDIEX-OHRGIKGSSA-N. The full InChI is InChI=1S/C34H51NO4Si/c1-26(24-28(3)33(36)35(7)37-8)21-22-32-27(2)25-29(39-32)16-15-23-38-40(34(4,5)6,30-17-11-9-12-18-30)31-19-13-10-14-20-31/h9-14,17-20,26,28-29,32H,2,15-16,21-25H2,1,3-8H3/t26?,28-,29+,32+/m1/s1.
What are the key properties of (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
(2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide has a molecular weight of 565.87 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide is sourced from PubChem (CID 88555861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).