benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C36H47NO11 — CID 11308375

IUPACbenzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCO[C@H]1O[C@H](CC[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](OC(C)=O)CN2C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C36H47NO11/c1-22(38)43-27-19-37(34(39)42-21-24-15-11-8-12-16-24)25(28-30(27)46-35(2,3)45-28)17-18-26-29(41-20-23-13-9-7-10-14-23)31-32(33(40-6)44-26)48-36(4,5)47-31/h7-16,25-33H,17-21H2,1-6H3/t25-,26-,27-,28-,29-,30+,31+,32+,33+/m1/s1
InChIKeyLYUJUYBAPZKIRS-QIANMQDMSA-N
MW669.77 g/mol
LogP4.72
Rot. Bonds10

About benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11308375) has the molecular formula C36H47NO11 and a molecular weight of 669.77 g/mol. Its IUPAC name is benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID11308375
Molecular FormulaC36H47NO11
Molecular Weight669.77 g/mol
Exact Mass669.31
IUPAC Namebenzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCO[C@H]1O[C@H](CC[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](OC(C)=O)CN2C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C36H47NO11/c1-22(38)43-27-19-37(34(39)42-21-24-15-11-8-12-16-24)25(28-30(27)46-35(2,3)45-28)17-18-26-29(41-20-23-13-9-7-10-14-23)31-32(33(40-6)44-26)48-36(4,5)47-31/h7-16,25-33H,17-21H2,1-6H3/t25-,26-,27-,28-,29-,30+,31+,32+,33+/m1/s1
InChIKeyLYUJUYBAPZKIRS-QIANMQDMSA-N
XLogP4.72
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,6S)-3,4-dibenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511034
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzyloxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511035
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
1,7,8-Indolizinetriol, octahydro-6-(phenylmethoxy)-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 11101549
2-(benzyloxycarbonylamino)ethyl 3,4,6-tri-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-d-glucopyranoside
CID 11707114
[5-Acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 45481165
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602923
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3-di-O-benzyl-6-fluoro-6-deoxy-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602925
(2R,3R,4R)-N-Benzyloxycarbonyl-2-benzyloxymethyl-4-fluoro-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602935
(2R,3R,4R)-N-Benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602936

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 11308375) is benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CO[C@H]1O[C@H](CC[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](OC(C)=O)CN2C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LYUJUYBAPZKIRS-QIANMQDMSA-N. The full InChI is InChI=1S/C36H47NO11/c1-22(38)43-27-19-37(34(39)42-21-24-15-11-8-12-16-24)25(28-30(27)46-35(2,3)45-28)17-18-26-29(41-20-23-13-9-7-10-14-23)31-32(33(40-6)44-26)48-36(4,5)47-31/h7-16,25-33H,17-21H2,1-6H3/t25-,26-,27-,28-,29-,30+,31+,32+,33+/m1/s1.
What are the key properties of benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 669.77 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4R,7R,7aS)-4-[2-[(3aS,4S,6R,7R,7aS)-4-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]ethyl]-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11308375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).