[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate

C22H33N3O12 — CID 132514483

IUPAC[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H33N3O12/c1-9-15(18-19(21(29-7)31-9)37-22(5,6)36-18)35-20-14(24-25-23)17(33-12(4)28)16(32-11(3)27)13(34-20)8-30-10(2)26/h9,13-21H,8H2,1-7H3/t9-,13+,14+,15-,16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyMXDQNCHWDFAOND-IXPZJZHSSA-N
MW531.52 g/mol
LogP1.11
Rot. Bonds8

About [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate (PubChem CID 132514483) has the molecular formula C22H33N3O12 and a molecular weight of 531.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate
PubChem CID132514483
Molecular FormulaC22H33N3O12
Molecular Weight531.52 g/mol
Exact Mass531.21
IUPAC Name[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H33N3O12/c1-9-15(18-19(21(29-7)31-9)37-22(5,6)36-18)35-20-14(24-25-23)17(33-12(4)28)16(32-11(3)27)13(34-20)8-30-10(2)26/h9,13-21H,8H2,1-7H3/t9-,13+,14+,15-,16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyMXDQNCHWDFAOND-IXPZJZHSSA-N
XLogP1.11
TPSA183.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[(2R,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6R)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 58302095
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-carbamoyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 56615439
[(3R,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865990
[(3S,4R)-5-azido-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-nitrooxy-4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91869808
[(2R,3R,4R,5R,6R)-6-[[(4aR,6S,7S,7aR)-2,2-ditert-butyl-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate
CID 71515281
[(3R,6S)-3,4-diacetyloxy-5-azido-6-chlorooxan-2-yl]methyl acetate
CID 129141116
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate (CID 132514483) is [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate is CO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate?
The InChIKey is MXDQNCHWDFAOND-IXPZJZHSSA-N. The full InChI is InChI=1S/C22H33N3O12/c1-9-15(18-19(21(29-7)31-9)37-22(5,6)36-18)35-20-14(24-25-23)17(33-12(4)28)16(32-11(3)27)13(34-20)8-30-10(2)26/h9,13-21H,8H2,1-7H3/t9-,13+,14+,15-,16-,17+,18+,19+,20-,21+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate has a molecular weight of 531.52 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4-diacetyloxy-5-azidooxan-2-yl]methyl acetate is sourced from PubChem (CID 132514483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).