[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate

C23H38O10 — CID 122405883

IUPAC[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
SMILESCC(=O)OCC(COC(=O)C(C)(C)C)C(OC(C)=O)[C@@H](COC(C)=O)COC(=O)C(C)(C)C
InChIInChI=1S/C23H38O10/c1-14(24)29-10-17(12-31-20(27)22(4,5)6)19(33-16(3)26)18(11-30-15(2)25)13-32-21(28)23(7,8)9/h17-19H,10-13H2,1-9H3/t17-,18?,19?/m0/s1
InChIKeyBWKLOHYWONVADA-VIQWUECVSA-N
MW474.55 g/mol
LogP2.46
Rot. Bonds11

About [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate

[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate (PubChem CID 122405883) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
PubChem CID122405883
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Name[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
SMILESCC(=O)OCC(COC(=O)C(C)(C)C)C(OC(C)=O)[C@@H](COC(C)=O)COC(=O)C(C)(C)C
InChIInChI=1S/C23H38O10/c1-14(24)29-10-17(12-31-20(27)22(4,5)6)19(33-16(3)26)18(11-30-15(2)25)13-32-21(28)23(7,8)9/h17-19H,10-13H2,1-9H3/t17-,18?,19?/m0/s1
InChIKeyBWKLOHYWONVADA-VIQWUECVSA-N
XLogP2.46
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate (CID 122405883) is [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate is CC(=O)OCC(COC(=O)C(C)(C)C)C(OC(C)=O)[C@@H](COC(C)=O)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate?
The InChIKey is BWKLOHYWONVADA-VIQWUECVSA-N. The full InChI is InChI=1S/C23H38O10/c1-14(24)29-10-17(12-31-20(27)22(4,5)6)19(33-16(3)26)18(11-30-15(2)25)13-32-21(28)23(7,8)9/h17-19H,10-13H2,1-9H3/t17-,18?,19?/m0/s1.
What are the key properties of [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate?
[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate has a molecular weight of 474.55 g/mol, XLogP of 2.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122405883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).