[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

C24H36O13 — CID 59471449

IUPAC[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2C(C(C)C)OC[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O13/c1-10(2)18-21(20(34-14(6)27)17(9-30-18)32-12(4)25)37-24-23(36-16(8)29)22(35-15(7)28)19(11(3)31-24)33-13(5)26/h10-11,17-24H,9H2,1-8H3/t11-,17-,18?,19-,20-,21-,22+,23+,24-/m0/s1
InChIKeyRHZRFDZFPZKJAX-NQWQCDHSSA-N
MW532.54 g/mol
LogP0.83
Rot. Bonds8

About [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate

[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate (PubChem CID 59471449) has the molecular formula C24H36O13 and a molecular weight of 532.54 g/mol. Its IUPAC name is [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID59471449
Molecular FormulaC24H36O13
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2C(C(C)C)OC[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O13/c1-10(2)18-21(20(34-14(6)27)17(9-30-18)32-12(4)25)37-24-23(36-16(8)29)22(35-15(7)28)19(11(3)31-24)33-13(5)26/h10-11,17-24H,9H2,1-8H3/t11-,17-,18?,19-,20-,21-,22+,23+,24-/m0/s1
InChIKeyRHZRFDZFPZKJAX-NQWQCDHSSA-N
XLogP0.83
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate (CID 59471449) is [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H](O[C@H]2C(C(C)C)OC[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is RHZRFDZFPZKJAX-NQWQCDHSSA-N. The full InChI is InChI=1S/C24H36O13/c1-10(2)18-21(20(34-14(6)27)17(9-30-18)32-12(4)25)37-24-23(36-16(8)29)22(35-15(7)28)19(11(3)31-24)33-13(5)26/h10-11,17-24H,9H2,1-8H3/t11-,17-,18?,19-,20-,21-,22+,23+,24-/m0/s1.
What are the key properties of [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate?
[(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 532.54 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-acetyloxy-6-propan-2-yl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 59471449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).