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

C39H63NO5Si2 — CID 135024627

IUPAC(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CC[C@H](C[C@@H](C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H63NO5Si2/c1-30-28-32(20-19-27-43-47(39(6,7)8,34-21-15-13-16-22-34)35-23-17-14-18-24-35)44-36(30)26-25-33(45-46(11,12)38(3,4)5)29-31(2)37(41)40(9)42-10/h13-18,21-24,31-33,36H,1,19-20,25-29H2,2-12H3/t31-,32+,33-,36+/m1/s1
InChIKeyXYBADEUNGFWEGT-ZHYHXGNXSA-N
MW682.11 g/mol
LogP8.27
Rot. Bonds16

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

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide (PubChem CID 135024627) has the molecular formula C39H63NO5Si2 and a molecular weight of 682.11 g/mol. Its IUPAC name is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide.

Molecular Properties

Compound Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
PubChem CID135024627
Molecular FormulaC39H63NO5Si2
Molecular Weight682.11 g/mol
Exact Mass681.42
IUPAC Name(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CC[C@H](C[C@@H](C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H63NO5Si2/c1-30-28-32(20-19-27-43-47(39(6,7)8,34-21-15-13-16-22-34)35-23-17-14-18-24-35)44-36(30)26-25-33(45-46(11,12)38(3,4)5)29-31(2)37(41)40(9)42-10/h13-18,21-24,31-33,36H,1,19-20,25-29H2,2-12H3/t31-,32+,33-,36+/m1/s1
InChIKeyXYBADEUNGFWEGT-ZHYHXGNXSA-N
XLogP8.27
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.11
LogP ≤ 58.27
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
The IUPAC name of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide (CID 135024627) is (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide.
What is the SMILES notation for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
The canonical SMILES for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide is C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CC[C@H](C[C@@H](C)C(=O)N(C)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
The InChIKey is XYBADEUNGFWEGT-ZHYHXGNXSA-N. The full InChI is InChI=1S/C39H63NO5Si2/c1-30-28-32(20-19-27-43-47(39(6,7)8,34-21-15-13-16-22-34)35-23-17-14-18-24-35)44-36(30)26-25-33(45-46(11,12)38(3,4)5)29-31(2)37(41)40(9)42-10/h13-18,21-24,31-33,36H,1,19-20,25-29H2,2-12H3/t31-,32+,33-,36+/m1/s1.
What are the key properties of (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide?
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide has a molecular weight of 682.11 g/mol, XLogP of 8.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide is sourced from PubChem (CID 135024627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).