[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate

C19H26O13 — CID 11408602

IUPAC[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O13/c1-8(20)26-7-14(27-9(2)21)15-16(28-10(3)22)17(29-11(4)23)18(30-12(5)24)19(32-15)31-13(6)25/h14-19H,7H2,1-6H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyQZKAVUYSOOSMDY-ZOFHRBRSSA-N
MW462.40 g/mol
LogP-0.44
Rot. Bonds8

About [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate (PubChem CID 11408602) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
PubChem CID11408602
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Name[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O13/c1-8(20)26-7-14(27-9(2)21)15-16(28-10(3)22)17(29-11(4)23)18(30-12(5)24)19(32-15)31-13(6)25/h14-19H,7H2,1-6H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKeyQZKAVUYSOOSMDY-ZOFHRBRSSA-N
XLogP-0.44
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-0.44
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 [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate (CID 11408602) is [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
The InChIKey is QZKAVUYSOOSMDY-ZOFHRBRSSA-N. The full InChI is InChI=1S/C19H26O13/c1-8(20)26-7-14(27-9(2)21)15-16(28-10(3)22)17(29-11(4)23)18(30-12(5)24)19(32-15)31-13(6)25/h14-19H,7H2,1-6H3/t14-,15+,16+,17-,18-,19-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate?
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate has a molecular weight of 462.40 g/mol, XLogP of -0.44, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 11408602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).