benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

C81H90N4O17Si2 — CID 88948792

IUPACbenzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
SMILESCC(C)(C[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)N[C@@H]3C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@@H]3CN(C(=O)OCc4ccccc4)C(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C81H90N4O17Si2/c1-80(2,3)104(59-42-26-12-27-43-59,60-44-28-13-29-45-60)96-52-65-67(86)61(47-81(4,5)103(92,57-38-22-10-23-39-57)58-40-24-11-25-41-58)74(98-65)101-72-69(62(46-63-70(72)102-78(90)83-63)82-76(88)93-49-53-30-14-6-15-31-53)100-75-66(84-77(89)94-50-54-32-16-7-17-33-54)68(87)71-64(97-75)48-85(73(99-71)56-36-20-9-21-37-56)79(91)95-51-55-34-18-8-19-35-55/h6-45,61-75,86-87,92H,46-52H2,1-5H3,(H,82,88)(H,83,90)(H,84,89)/t61-,62+,63-,64-,65-,66-,67+,68-,69-,70+,71-,72+,73?,74+,75-/m1/s1
InChIKeyIKBSDKOCFGDXCT-CJTGPAQXSA-N
MW1447.79 g/mol
LogP9.25
Rot. Bonds23

About benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate

benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (PubChem CID 88948792) has the molecular formula C81H90N4O17Si2 and a molecular weight of 1447.79 g/mol. Its IUPAC name is benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
PubChem CID88948792
Molecular FormulaC81H90N4O17Si2
Molecular Weight1447.79 g/mol
Exact Mass1446.58
IUPAC Namebenzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate
SMILESCC(C)(C[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)N[C@@H]3C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@@H]3CN(C(=O)OCc4ccccc4)C(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C81H90N4O17Si2/c1-80(2,3)104(59-42-26-12-27-43-59,60-44-28-13-29-45-60)96-52-65-67(86)61(47-81(4,5)103(92,57-38-22-10-23-39-57)58-40-24-11-25-41-58)74(98-65)101-72-69(62(46-63-70(72)102-78(90)83-63)82-76(88)93-49-53-30-14-6-15-31-53)100-75-66(84-77(89)94-50-54-32-16-7-17-33-54)68(87)71-64(97-75)48-85(73(99-71)56-36-20-9-21-37-56)79(91)95-51-55-34-18-8-19-35-55/h6-45,61-75,86-87,92H,46-52H2,1-5H3,(H,82,88)(H,83,90)(H,84,89)/t61-,62+,63-,64-,65-,66-,67+,68-,69-,70+,71-,72+,73?,74+,75-/m1/s1
InChIKeyIKBSDKOCFGDXCT-CJTGPAQXSA-N
XLogP9.25
TPSA260.60 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.79
LogP ≤ 59.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?
The IUPAC name of benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate (CID 88948792) is benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate.
What is the SMILES notation for benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?
The canonical SMILES for benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is CC(C)(C[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)N[C@@H]3C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@@H]3CN(C(=O)OCc4ccccc4)C(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1O)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?
The InChIKey is IKBSDKOCFGDXCT-CJTGPAQXSA-N. The full InChI is InChI=1S/C81H90N4O17Si2/c1-80(2,3)104(59-42-26-12-27-43-59,60-44-28-13-29-45-60)96-52-65-67(86)61(47-81(4,5)103(92,57-38-22-10-23-39-57)58-40-24-11-25-41-58)74(98-65)101-72-69(62(46-63-70(72)102-78(90)83-63)82-76(88)93-49-53-30-14-6-15-31-53)100-75-66(84-77(89)94-50-54-32-16-7-17-33-54)68(87)71-64(97-75)48-85(73(99-71)56-36-20-9-21-37-56)79(91)95-51-55-34-18-8-19-35-55/h6-45,61-75,86-87,92H,46-52H2,1-5H3,(H,82,88)(H,83,90)(H,84,89)/t61-,62+,63-,64-,65-,66-,67+,68-,69-,70+,71-,72+,73?,74+,75-/m1/s1.
What are the key properties of benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate?
benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate has a molecular weight of 1447.79 g/mol, XLogP of 9.25, 23 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,6R,7R,8R,8aS)-6-[[(3aR,5S,6R,7S,7aS)-7-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oxolan-2-yl]oxy-2-oxo-5-(phenylmethoxycarbonylamino)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]oxy]-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-e][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 88948792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).