[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate

C14H21NO8 — CID 91751771

IUPAC[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
SMILESCOC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C#N)OC(C)=O
InChIInChI=1S/C14H21NO8/c1-8(16)21-11(6-15)13(20-5)14(23-10(3)18)12(7-19-4)22-9(2)17/h11-14H,7H2,1-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyCODTYEMFRJDDAD-RFGFWPKPSA-N
MW331.32 g/mol
LogP-0.03
Rot. Bonds9

About [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate

[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate (PubChem CID 91751771) has the molecular formula C14H21NO8 and a molecular weight of 331.32 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
PubChem CID91751771
Molecular FormulaC14H21NO8
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
SMILESCOC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C#N)OC(C)=O
InChIInChI=1S/C14H21NO8/c1-8(16)21-11(6-15)13(20-5)14(23-10(3)18)12(7-19-4)22-9(2)17/h11-14H,7H2,1-5H3/t11-,12+,13+,14+/m1/s1
InChIKeyCODTYEMFRJDDAD-RFGFWPKPSA-N
XLogP-0.03
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-0.03
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate (CID 91751771) is [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate is COC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C#N)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate?
The InChIKey is CODTYEMFRJDDAD-RFGFWPKPSA-N. The full InChI is InChI=1S/C14H21NO8/c1-8(16)21-11(6-15)13(20-5)14(23-10(3)18)12(7-19-4)22-9(2)17/h11-14H,7H2,1-5H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate?
[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate has a molecular weight of 331.32 g/mol, XLogP of -0.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate is sourced from PubChem (CID 91751771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).