2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate

C14H26O8 — CID 59042819

IUPAC2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC1OC(CO)[C@H](O)C(O)[C@H]1O
InChIInChI=1S/C14H26O8/c1-4-14(2,3)13(19)21-6-5-20-12-11(18)10(17)9(16)8(7-15)22-12/h8-12,15-18H,4-7H2,1-3H3/t8?,9-,10?,11+,12?/m0/s1
InChIKeyQLNMUNRWSOBXMF-IWARVNPYSA-N
MW322.35 g/mol
LogP-1.22
Rot. Bonds7

About 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate

2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 59042819) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate
PubChem CID59042819
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC1OC(CO)[C@H](O)C(O)[C@H]1O
InChIInChI=1S/C14H26O8/c1-4-14(2,3)13(19)21-6-5-20-12-11(18)10(17)9(16)8(7-15)22-12/h8-12,15-18H,4-7H2,1-3H3/t8?,9-,10?,11+,12?/m0/s1
InChIKeyQLNMUNRWSOBXMF-IWARVNPYSA-N
XLogP-1.22
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate (CID 59042819) is 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC1OC(CO)[C@H](O)C(O)[C@H]1O.
What is the InChIKey of 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is QLNMUNRWSOBXMF-IWARVNPYSA-N. The full InChI is InChI=1S/C14H26O8/c1-4-14(2,3)13(19)21-6-5-20-12-11(18)10(17)9(16)8(7-15)22-12/h8-12,15-18H,4-7H2,1-3H3/t8?,9-,10?,11+,12?/m0/s1.
What are the key properties of 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate?
2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 322.35 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59042819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).