methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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 66553379

IUPACmethyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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](O[C@H]2[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)[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-VXFQKZIXSA-N
MW599.59 g/mol
LogP2.17
Rot. Bonds11

About methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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,2S,3R,4R,5R)-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 66553379) 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,2S,3R,4R,5R)-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,2S,3R,4R,5R)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID66553379
Molecular FormulaC29H33N3O11
Molecular Weight599.59 g/mol
Exact Mass599.21
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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](O[C@H]2[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)[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-VXFQKZIXSA-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,2S,3R,4R,5R)-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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Related Compounds

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
benzyl (2R)-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 45482102
beta-D-glucopyranose, 1,6-anhydro-2-azido-2-deoxy-4-O-(6-methyl-2,3-bis-O-(phenylmethyl)-beta-D-glucopyranuronosyl)-3-acetate
CID 156597169
(2S,5aR,7R,8R,9R,9aR)-9-[(ethyldiazenyl)-fluoroamino]-8-hydroxy-2-phenyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepine-7-carboxylic acid
CID 167063367
(4aR,7R,8R,8aR)-8-[(ethyldiazenyl)-fluoroamino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 167063372
(2S,4aR,6R,7R,8R,8aR)-8-[fluoro-(methyldiazenyl)amino]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 167063427
methyl (2S,3S,4S,5R,6R)-6-{[(2R,4R,5R,6R)-4-(acetyloxy)-2-[(acetyloxy)methyl]-5-azido-6-bromooxan-3-yl]oxy}-4,5-bis(benzyloxy)-3-[(2-chloroacetyl)oxy]oxane-2-carboxylate
CID 13325733
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}-4,5-bis(benzyloxy)-3-hydroxyoxane-2-carboxylate
CID 13502678
(2S,3S,4R,5S)-4-azido-5-(dimethoxymethyl)-3-phenylmethoxyoxolane-2-carboxylic acid
CID 21586154
[5-(Acetamido-N-benzyloxycarbonyl)-pentyl]-(methyl 2-O-acetyl-3-O-benzyl-alpha-L-idopyranosyluronate)-(1,4)-O-6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-alpha-D-glucopyranoside
CID 44141927
Benzyl (6-O-acetyl-2-azido-3-O-benzyl-2-deoxy-alpha/beta-D-glucopyranoside
CID 54613771
Benzyl (sodium 3-O-benzyl-alpha-L-idopyranosyluronate)-(1,4)-(2-deoxy-3-O-benzyl-2-sodium sulfonatamido-alpha-D-glucopyranoside)
CID 54613773

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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,2S,3R,4R,5R)-3-acetyloxy-4-azido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 66553379) is methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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,2S,3R,4R,5R)-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,2S,3R,4R,5R)-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](O[C@H]2[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]3OC[C@H]2O3)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(1R,2S,3R,4R,5R)-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-VXFQKZIXSA-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,2S,3R,4R,5R)-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,2S,3R,4R,5R)-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,2S,3R,4R,5R)-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 66553379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).