[(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate

C24H36O14 — CID 10530659

IUPAC[(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H]([C@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H36O14/c1-10-16(19-21(22(29-8)31-10)38-24(6,7)37-19)35-23-20(34-14(5)28)18(33-13(4)27)17(36-23)15(32-12(3)26)9-30-11(2)25/h10,15-23H,9H2,1-8H3/t10-,15-,16-,17-,18-,19+,20+,21+,22+,23+/m0/s1
InChIKeyMPGLDSLUQTXAEV-MIJBOZOVSA-N
MW548.54 g/mol
LogP0.37
Rot. Bonds9

About [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate

[(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate (PubChem CID 10530659) has the molecular formula C24H36O14 and a molecular weight of 548.54 g/mol. Its IUPAC name is [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
PubChem CID10530659
Molecular FormulaC24H36O14
Molecular Weight548.54 g/mol
Exact Mass548.21
IUPAC Name[(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H]([C@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H36O14/c1-10-16(19-21(22(29-8)31-10)38-24(6,7)37-19)35-23-20(34-14(5)28)18(33-13(4)27)17(36-23)15(32-12(3)26)9-30-11(2)25/h10,15-23H,9H2,1-8H3/t10-,15-,16-,17-,18-,19+,20+,21+,22+,23+/m0/s1
InChIKeyMPGLDSLUQTXAEV-MIJBOZOVSA-N
XLogP0.37
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate with MolForge

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Related Compounds

[(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
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
CID 23659756
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[(2R)-2-[(2R,3S,4S,5R)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]-2-methoxyethyl] acetate
CID 22214456
[2-(5-acetyloxy-3,4,6-trimethoxyoxan-2-yl)-2-methoxyethyl] acetate
CID 554589
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(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
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(4R,7R,7aS)-6-(aminomethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135018449

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate (CID 10530659) is [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate is CO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H]([C@H](COC(C)=O)OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
The InChIKey is MPGLDSLUQTXAEV-MIJBOZOVSA-N. The full InChI is InChI=1S/C24H36O14/c1-10-16(19-21(22(29-8)31-10)38-24(6,7)37-19)35-23-20(34-14(5)28)18(33-13(4)27)17(36-23)15(32-12(3)26)9-30-11(2)25/h10,15-23H,9H2,1-8H3/t10-,15-,16-,17-,18-,19+,20+,21+,22+,23+/m0/s1.
What are the key properties of [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
[(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate has a molecular weight of 548.54 g/mol, XLogP of 0.37, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,3S,4R,5R)-5-[[(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-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 10530659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).