benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate

C38H39N3O8 — CID 45482101

IUPACbenzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate
SMILESCO[C@H]1O[C@@H]([C@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIInChI=1S/C38H39N3O8/c1-43-37-35-38(48-25-30-20-12-5-13-21-30,31(26-46-35)44-22-27-14-6-2-7-15-27)34(45-23-28-16-8-3-9-17-28)33(49-37)32(40-41-39)36(42)47-24-29-18-10-4-11-19-29/h2-21,31-35,37H,22-26H2,1H3/t31-,32-,33-,34+,35-,37-,38-/m0/s1
InChIKeyRVUSMHLGTHKPQD-QWODULEOSA-N
MW665.74 g/mol
LogP6.31
Rot. Bonds15

About benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate

benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate (PubChem CID 45482101) has the molecular formula C38H39N3O8 and a molecular weight of 665.74 g/mol. Its IUPAC name is benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate
PubChem CID45482101
Molecular FormulaC38H39N3O8
Molecular Weight665.74 g/mol
Exact Mass665.27
IUPAC Namebenzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate
SMILESCO[C@H]1O[C@@H]([C@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIInChI=1S/C38H39N3O8/c1-43-37-35-38(48-25-30-20-12-5-13-21-30,31(26-46-35)44-22-27-14-6-2-7-15-27)34(45-23-28-16-8-3-9-17-28)33(49-37)32(40-41-39)36(42)47-24-29-18-10-4-11-19-29/h2-21,31-35,37H,22-26H2,1H3/t31-,32-,33-,34+,35-,37-,38-/m0/s1
InChIKeyRVUSMHLGTHKPQD-QWODULEOSA-N
XLogP6.31
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate?
The IUPAC name of benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate (CID 45482101) is benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate.
What is the SMILES notation for benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate?
The canonical SMILES for benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate is CO[C@H]1O[C@@H]([C@H](N=[N+]=[N-])C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12.
What is the InChIKey of benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate?
The InChIKey is RVUSMHLGTHKPQD-QWODULEOSA-N. The full InChI is InChI=1S/C38H39N3O8/c1-43-37-35-38(48-25-30-20-12-5-13-21-30,31(26-46-35)44-22-27-14-6-2-7-15-27)34(45-23-28-16-8-3-9-17-28)33(49-37)32(40-41-39)36(42)47-24-29-18-10-4-11-19-29/h2-21,31-35,37H,22-26H2,1H3/t31-,32-,33-,34+,35-,37-,38-/m0/s1.
What are the key properties of benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate?
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate has a molecular weight of 665.74 g/mol, XLogP of 6.31, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-azidoacetate is sourced from PubChem (CID 45482101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).