[(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate

C24H33ClO15 — CID 11093193

IUPAC[(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)CCl)[C@H](C)O[C@@H]3OC(C)O[C@@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H33ClO15/c1-9-17(39-16(30)7-25)19(22-23(32-9)37-14(6)36-22)40-24-21(35-13(5)29)20(34-12(4)28)18(33-11(3)27)15(38-24)8-31-10(2)26/h9,14-15,17-24H,7-8H2,1-6H3/t9-,14?,15+,17-,18+,19+,20-,21+,22+,23+,24-/m0/s1
InChIKeyLKUQALJXLMPDMR-ZHOKMJEPSA-N
MW596.97 g/mol
LogP0.11
Rot. Bonds9

About [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate

[(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate (PubChem CID 11093193) has the molecular formula C24H33ClO15 and a molecular weight of 596.97 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate
PubChem CID11093193
Molecular FormulaC24H33ClO15
Molecular Weight596.97 g/mol
Exact Mass596.15
IUPAC Name[(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)CCl)[C@H](C)O[C@@H]3OC(C)O[C@@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H33ClO15/c1-9-17(39-16(30)7-25)19(22-23(32-9)37-14(6)36-22)40-24-21(35-13(5)29)20(34-12(4)28)18(33-11(3)27)15(38-24)8-31-10(2)26/h9,14-15,17-24H,7-8H2,1-6H3/t9-,14?,15+,17-,18+,19+,20-,21+,22+,23+,24-/m0/s1
InChIKeyLKUQALJXLMPDMR-ZHOKMJEPSA-N
XLogP0.11
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.97
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate 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,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 12775671
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-hydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 46191993
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(2R,5R)-4,5,6-triacetyloxy-3-[(4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134692375
[(3R,4S)-4,5,6-triacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70959983

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate (CID 11093193) is [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)CCl)[C@H](C)O[C@@H]3OC(C)O[C@@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate?
The InChIKey is LKUQALJXLMPDMR-ZHOKMJEPSA-N. The full InChI is InChI=1S/C24H33ClO15/c1-9-17(39-16(30)7-25)19(22-23(32-9)37-14(6)36-22)40-24-21(35-13(5)29)20(34-12(4)28)18(33-11(3)27)15(38-24)8-31-10(2)26/h9,14-15,17-24H,7-8H2,1-6H3/t9-,14?,15+,17-,18+,19+,20-,21+,22+,23+,24-/m0/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate?
[(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate has a molecular weight of 596.97 g/mol, XLogP of 0.11, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-2,5-dimethyl-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] 2-chloroacetate is sourced from PubChem (CID 11093193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).