methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate

C37H74O4Si — CID 10952207

IUPACmethyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate
SMILESCCCCCCCCCCCCCCCC[C@H](C)CCCC(C(=O)CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C37H74O4Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31(2)27-25-28-34(36(39)40-8)35(38)30-29-32(3)33(4)41-42(9,10)37(5,6)7/h31-34H,11-30H2,1-10H3/t31-,32-,33+,34?/m0/s1
InChIKeyWXBOLCRGAYESIV-MJWCGWGNSA-N
MW611.08 g/mol
LogP11.85
Rot. Bonds27

About methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate

methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate (PubChem CID 10952207) has the molecular formula C37H74O4Si and a molecular weight of 611.08 g/mol. Its IUPAC name is methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate.

Molecular Properties

Compound Namemethyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate
PubChem CID10952207
Molecular FormulaC37H74O4Si
Molecular Weight611.08 g/mol
Exact Mass610.54
IUPAC Namemethyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate
SMILESCCCCCCCCCCCCCCCC[C@H](C)CCCC(C(=O)CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C37H74O4Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31(2)27-25-28-34(36(39)40-8)35(38)30-29-32(3)33(4)41-42(9,10)37(5,6)7/h31-34H,11-30H2,1-10H3/t31-,32-,33+,34?/m0/s1
InChIKeyWXBOLCRGAYESIV-MJWCGWGNSA-N
XLogP11.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.08
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate?
The IUPAC name of methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate (CID 10952207) is methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate.
What is the SMILES notation for methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate?
The canonical SMILES for methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate is CCCCCCCCCCCCCCCC[C@H](C)CCCC(C(=O)CC[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate?
The InChIKey is WXBOLCRGAYESIV-MJWCGWGNSA-N. The full InChI is InChI=1S/C37H74O4Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31(2)27-25-28-34(36(39)40-8)35(38)30-29-32(3)33(4)41-42(9,10)37(5,6)7/h31-34H,11-30H2,1-10H3/t31-,32-,33+,34?/m0/s1.
What are the key properties of methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate?
methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate has a molecular weight of 611.08 g/mol, XLogP of 11.85, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoyl]-6-methyldocosanoate is sourced from PubChem (CID 10952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).