benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C41H48BrNO15S — CID 10843419

IUPACbenzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOCO[C@H]1[C@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(Br)cc3)[C@H](O2)[C@@H]1[C@H](OCOC)[C@H]1[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C41H48BrNO15S/c1-24-31-36(57-41(2,3)56-31)35(50-20-25-12-8-6-9-13-25)30(43(24)40(45)51-21-26-14-10-7-11-15-26)32(52-22-48-4)29-33-37(38(44)55-39(54-33)34(29)53-23-49-5)58-59(46,47)28-18-16-27(42)17-19-28/h6-19,24,29-37,39H,20-23H2,1-5H3/t24-,29+,30+,31+,32+,33-,34-,35+,36+,37-,39-/m1/s1
InChIKeyUQQJQTIPSDVGKH-KJWYKJDTSA-N
MW906.80 g/mol
LogP4.91
Rot. Bonds16

About benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 10843419) has the molecular formula C41H48BrNO15S and a molecular weight of 906.80 g/mol. Its IUPAC name is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID10843419
Molecular FormulaC41H48BrNO15S
Molecular Weight906.80 g/mol
Exact Mass905.19
IUPAC Namebenzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOCO[C@H]1[C@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(Br)cc3)[C@H](O2)[C@@H]1[C@H](OCOC)[C@H]1[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C41H48BrNO15S/c1-24-31-36(57-41(2,3)56-31)35(50-20-25-12-8-6-9-13-25)30(43(24)40(45)51-21-26-14-10-7-11-15-26)32(52-22-48-4)29-33-37(38(44)55-39(54-33)34(29)53-23-49-5)58-59(46,47)28-18-16-27(42)17-19-28/h6-19,24,29-37,39H,20-23H2,1-5H3/t24-,29+,30+,31+,32+,33-,34-,35+,36+,37-,39-/m1/s1
InChIKeyUQQJQTIPSDVGKH-KJWYKJDTSA-N
XLogP4.91
TPSA173.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.80
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10747304
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,2R,3R,4S)-5-chloro-3-(methoxymethoxy)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10532516
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol
CID 22308806
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate
CID 177385761
(2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid
CID 177431196
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 10843419) is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is COCO[C@H]1[C@H]2OC(=O)[C@H](OS(=O)(=O)c3ccc(Br)cc3)[C@H](O2)[C@@H]1[C@H](OCOC)[C@H]1[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is UQQJQTIPSDVGKH-KJWYKJDTSA-N. The full InChI is InChI=1S/C41H48BrNO15S/c1-24-31-36(57-41(2,3)56-31)35(50-20-25-12-8-6-9-13-25)30(43(24)40(45)51-21-26-14-10-7-11-15-26)32(52-22-48-4)29-33-37(38(44)55-39(54-33)34(29)53-23-49-5)58-59(46,47)28-18-16-27(42)17-19-28/h6-19,24,29-37,39H,20-23H2,1-5H3/t24-,29+,30+,31+,32+,33-,34-,35+,36+,37-,39-/m1/s1.
What are the key properties of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 906.80 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,4R,5R,6S,7R)-4-(4-bromophenyl)sulfonyloxy-7-(methoxymethoxy)-3-oxo-2,8-dioxabicyclo[3.2.1]octan-6-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 10843419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).