[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate

C37H57NO7Si — CID 140700052

IUPAC[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
SMILESC=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H57NO7Si/c1-12-27(3)33(45-34-32(44-35(39)41-11)31(38(9)10)23-28(4)43-34)37(8,40)24-26(2)25-42-46(36(5,6)7,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h12-22,26-28,31-34,40H,1,23-25H2,2-11H3/t26-,27+,28-,31+,32-,33-,34?,37-/m1/s1
InChIKeyQCAUJMATNLTNLR-FKBGSQDGSA-N
MW655.95 g/mol
LogP5.76
Rot. Bonds14

About [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate

[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate (PubChem CID 140700052) has the molecular formula C37H57NO7Si and a molecular weight of 655.95 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
PubChem CID140700052
Molecular FormulaC37H57NO7Si
Molecular Weight655.95 g/mol
Exact Mass655.39
IUPAC Name[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate
SMILESC=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H57NO7Si/c1-12-27(3)33(45-34-32(44-35(39)41-11)31(38(9)10)23-28(4)43-34)37(8,40)24-26(2)25-42-46(36(5,6)7,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h12-22,26-28,31-34,40H,1,23-25H2,2-11H3/t26-,27+,28-,31+,32-,33-,34?,37-/m1/s1
InChIKeyQCAUJMATNLTNLR-FKBGSQDGSA-N
XLogP5.76
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
The IUPAC name of [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate (CID 140700052) is [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate.
What is the SMILES notation for [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
The canonical SMILES for [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate is C=C[C@H](C)[C@@H](OC1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)OC)[C@](C)(O)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
The InChIKey is QCAUJMATNLTNLR-FKBGSQDGSA-N. The full InChI is InChI=1S/C37H57NO7Si/c1-12-27(3)33(45-34-32(44-35(39)41-11)31(38(9)10)23-28(4)43-34)37(8,40)24-26(2)25-42-46(36(5,6)7,29-19-15-13-16-20-29)30-21-17-14-18-22-30/h12-22,26-28,31-34,40H,1,23-25H2,2-11H3/t26-,27+,28-,31+,32-,33-,34?,37-/m1/s1.
What are the key properties of [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate?
[(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate has a molecular weight of 655.95 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-[(3S,4R,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3,5,7-trimethyloct-1-en-4-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] methyl carbonate is sourced from PubChem (CID 140700052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).