[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate

C25H38O13 — CID 90788019

IUPAC[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2OC(CC)[C@H](OC(C)=O)[C@H](OC(C)=O)C2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H38O13/c1-9-17-20(32-13(5)27)19(31-12(4)26)11(3)24(36-17)38-25-23(35-16(8)30)22(34-15(7)29)21(33-14(6)28)18(10-2)37-25/h11,17-25H,9-10H2,1-8H3/t11?,17?,18?,19-,20+,21-,22?,23?,24+,25+/m1/s1
InChIKeyWACUAPHHCXDAKW-ZGWORWTPSA-N
MW546.57 g/mol
LogP1.57
Rot. Bonds9

About [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate

[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 90788019) has the molecular formula C25H38O13 and a molecular weight of 546.57 g/mol. Its IUPAC name is [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID90788019
Molecular FormulaC25H38O13
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC Name[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2OC(CC)[C@H](OC(C)=O)[C@H](OC(C)=O)C2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H38O13/c1-9-17-20(32-13(5)27)19(31-12(4)26)11(3)24(36-17)38-25-23(35-16(8)30)22(34-15(7)29)21(33-14(6)28)18(10-2)37-25/h11,17-25H,9-10H2,1-8H3/t11?,17?,18?,19-,20+,21-,22?,23?,24+,25+/m1/s1
InChIKeyWACUAPHHCXDAKW-ZGWORWTPSA-N
XLogP1.57
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate?
The IUPAC name of [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate (CID 90788019) is [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate is CCC1O[C@@H](O[C@@H]2OC(CC)[C@H](OC(C)=O)[C@H](OC(C)=O)C2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate?
The InChIKey is WACUAPHHCXDAKW-ZGWORWTPSA-N. The full InChI is InChI=1S/C25H38O13/c1-9-17-20(32-13(5)27)19(31-12(4)26)11(3)24(36-17)38-25-23(35-16(8)30)22(34-15(7)29)21(33-14(6)28)18(10-2)37-25/h11,17-25H,9-10H2,1-8H3/t11?,17?,18?,19-,20+,21-,22?,23?,24+,25+/m1/s1.
What are the key properties of [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate?
[(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 546.57 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3-acetyloxy-2-ethyl-5-methyl-6-[(2S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 90788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).