methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C52H57N3O12 — CID 10953060

IUPACmethyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C52H57N3O12/c1-4-29-60-51-43(54-55-53)45(61-31-37-19-11-6-12-20-37)44(42(65-51)35-59-30-36-17-9-5-10-18-36)66-52-49(64-33-39-23-15-8-16-24-39)47(63-32-38-21-13-7-14-22-38)46(48(67-52)50(56)58-3)62-34-40-25-27-41(57-2)28-26-40/h4-28,42-49,51-52H,1,29-35H2,2-3H3/t42-,43-,44-,45-,46+,47+,48+,49-,51+,52-/m1/s1
InChIKeyZLBLRIVWLYPRKP-DUBJYRSKSA-N
MW916.04 g/mol
LogP8.44
Rot. Bonds24

About methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 10953060) has the molecular formula C52H57N3O12 and a molecular weight of 916.04 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID10953060
Molecular FormulaC52H57N3O12
Molecular Weight916.04 g/mol
Exact Mass915.39
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESC=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C52H57N3O12/c1-4-29-60-51-43(54-55-53)45(61-31-37-19-11-6-12-20-37)44(42(65-51)35-59-30-36-17-9-5-10-18-36)66-52-49(64-33-39-23-15-8-16-24-39)47(63-32-38-21-13-7-14-22-38)46(48(67-52)50(56)58-3)62-34-40-25-27-41(57-2)28-26-40/h4-28,42-49,51-52H,1,29-35H2,2-3H3/t42-,43-,44-,45-,46+,47+,48+,49-,51+,52-/m1/s1
InChIKeyZLBLRIVWLYPRKP-DUBJYRSKSA-N
XLogP8.44
TPSA167.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.04
LogP ≤ 58.44
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 10953060) is methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OCc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is ZLBLRIVWLYPRKP-DUBJYRSKSA-N. The full InChI is InChI=1S/C52H57N3O12/c1-4-29-60-51-43(54-55-53)45(61-31-37-19-11-6-12-20-37)44(42(65-51)35-59-30-36-17-9-5-10-18-36)66-52-49(64-33-39-23-15-8-16-24-39)47(63-32-38-21-13-7-14-22-38)46(48(67-52)50(56)58-3)62-34-40-25-27-41(57-2)28-26-40/h4-28,42-49,51-52H,1,29-35H2,2-3H3/t42-,43-,44-,45-,46+,47+,48+,49-,51+,52-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 916.04 g/mol, XLogP of 8.44, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10953060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).