methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C29H33N3O11 — CID 156597169

IUPACmethyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC2[C@H]3CO[C@@H](O3)[C@H](N=[N+]=[N-])[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C29H33N3O11/c1-16(33)40-23-20(31-32-30)28-39-15-19(41-28)22(23)42-29-26(38-14-18-11-7-4-8-12-18)24(21(34)25(43-29)27(35)36-2)37-13-17-9-5-3-6-10-17/h3-12,19-26,28-29,34H,13-15H2,1-2H3/t19-,20-,21+,22?,23-,24+,25+,26-,28+,29-/m1/s1
InChIKeyZLSPZMMAVWCECA-MHGFRSCXSA-N
MW599.59 g/mol
LogP2.17
Rot. Bonds11

About methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 156597169) has the molecular formula C29H33N3O11 and a molecular weight of 599.59 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID156597169
Molecular FormulaC29H33N3O11
Molecular Weight599.59 g/mol
Exact Mass599.21
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC2[C@H]3CO[C@@H](O3)[C@H](N=[N+]=[N-])[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C29H33N3O11/c1-16(33)40-23-20(31-32-30)28-39-15-19(41-28)22(23)42-29-26(38-14-18-11-7-4-8-12-18)24(21(34)25(43-29)27(35)36-2)37-13-17-9-5-3-6-10-17/h3-12,19-26,28-29,34H,13-15H2,1-2H3/t19-,20-,21+,22?,23-,24+,25+,26-,28+,29-/m1/s1
InChIKeyZLSPZMMAVWCECA-MHGFRSCXSA-N
XLogP2.17
TPSA176.97 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-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-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 156597169) is methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC2[C@H]3CO[C@@H](O3)[C@H](N=[N+]=[N-])[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is ZLSPZMMAVWCECA-MHGFRSCXSA-N. The full InChI is InChI=1S/C29H33N3O11/c1-16(33)40-23-20(31-32-30)28-39-15-19(41-28)22(23)42-29-26(38-14-18-11-7-4-8-12-18)24(21(34)25(43-29)27(35)36-2)37-13-17-9-5-3-6-10-17/h3-12,19-26,28-29,34H,13-15H2,1-2H3/t19-,20-,21+,22?,23-,24+,25+,26-,28+,29-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 599.59 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-6-[[(1R,3R,4R,5S)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 156597169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).