[(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C44H47N3O12 — CID 54613775

IUPAC[(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C44H47N3O12/c1-28(48)50-26-34-37(39(51-23-30-15-7-3-8-16-30)36(46-47-45)43(56-34)53-25-32-19-11-5-12-20-32)59-44-41(55-29(2)49)40(52-24-31-17-9-4-10-18-31)38-35(57-44)27-54-42(58-38)33-21-13-6-14-22-33/h3-22,34-44H,23-27H2,1-2H3/t34-,35+,36-,37-,38-,39-,40+,41-,42?,43?,44+/m1/s1
InChIKeyWUOLTFIFKZPMJL-RFCPVPAISA-N
MW809.87 g/mol
LogP6.50
Rot. Bonds16

About [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 54613775) has the molecular formula C44H47N3O12 and a molecular weight of 809.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID54613775
Molecular FormulaC44H47N3O12
Molecular Weight809.87 g/mol
Exact Mass809.32
IUPAC Name[(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C44H47N3O12/c1-28(48)50-26-34-37(39(51-23-30-15-7-3-8-16-30)36(46-47-45)43(56-34)53-25-32-19-11-5-12-20-32)59-44-41(55-29(2)49)40(52-24-31-17-9-4-10-18-31)38-35(57-44)27-54-42(58-38)33-21-13-6-14-22-33/h3-22,34-44H,23-27H2,1-2H3/t34-,35+,36-,37-,38-,39-,40+,41-,42?,43?,44+/m1/s1
InChIKeyWUOLTFIFKZPMJL-RFCPVPAISA-N
XLogP6.50
TPSA175.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.87
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 54613775) is [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is WUOLTFIFKZPMJL-RFCPVPAISA-N. The full InChI is InChI=1S/C44H47N3O12/c1-28(48)50-26-34-37(39(51-23-30-15-7-3-8-16-30)36(46-47-45)43(56-34)53-25-32-19-11-5-12-20-32)59-44-41(55-29(2)49)40(52-24-31-17-9-4-10-18-31)38-35(57-44)27-54-42(58-38)33-21-13-6-14-22-33/h3-22,34-44H,23-27H2,1-2H3/t34-,35+,36-,37-,38-,39-,40+,41-,42?,43?,44+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 809.87 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-[[(4aS,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-azido-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 54613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).