[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate

C23H38O9 — CID 58498448

IUPAC[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
SMILESCCC1O[C@@H](O[C@H]2C(CC)O[C@@H](C)C(C)[C@H]2OC(C)=O)C(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H38O9/c1-9-17-22(19(28-14(6)24)11(3)13(5)27-17)32-23-12(4)20(29-15(7)25)21(30-16(8)26)18(10-2)31-23/h11-13,17-23H,9-10H2,1-8H3/t11?,12?,13-,17?,18?,19+,20+,21-,22-,23-/m0/s1
InChIKeyFSROVSZYBJJITL-GKWROMDGSA-N
MW458.55 g/mol
LogP2.77
Rot. Bonds7

About [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate

[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate (PubChem CID 58498448) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
PubChem CID58498448
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
SMILESCCC1O[C@@H](O[C@H]2C(CC)O[C@@H](C)C(C)[C@H]2OC(C)=O)C(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H38O9/c1-9-17-22(19(28-14(6)24)11(3)13(5)27-17)32-23-12(4)20(29-15(7)25)21(30-16(8)26)18(10-2)31-23/h11-13,17-23H,9-10H2,1-8H3/t11?,12?,13-,17?,18?,19+,20+,21-,22-,23-/m0/s1
InChIKeyFSROVSZYBJJITL-GKWROMDGSA-N
XLogP2.77
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979
[(3R,4S,6R)-4,5-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-ethyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 161248256
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(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)-5-acetyloxy-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 58049083
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
The IUPAC name of [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate (CID 58498448) is [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate is CCC1O[C@@H](O[C@H]2C(CC)O[C@@H](C)C(C)[C@H]2OC(C)=O)C(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
The InChIKey is FSROVSZYBJJITL-GKWROMDGSA-N. The full InChI is InChI=1S/C23H38O9/c1-9-17-22(19(28-14(6)24)11(3)13(5)27-17)32-23-12(4)20(29-15(7)25)21(30-16(8)26)18(10-2)31-23/h11-13,17-23H,9-10H2,1-8H3/t11?,12?,13-,17?,18?,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate?
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate has a molecular weight of 458.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 58498448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).