[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate

C20H34O7 — CID 58503408

IUPAC[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
SMILESCCCCCCCCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O7/c1-5-6-7-8-9-10-13-24-18-17(12-11-14(2)21)27-20(26-16(4)23)19(18)25-15(3)22/h17-20H,5-13H2,1-4H3/t17-,18+,19-,20?/m1/s1
InChIKeyXJNIKWXQNTXMGT-BMHONFFRSA-N
MW386.49 g/mol
LogP3.32
Rot. Bonds13

About [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate (PubChem CID 58503408) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
PubChem CID58503408
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
SMILESCCCCCCCCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H34O7/c1-5-6-7-8-9-10-13-24-18-17(12-11-14(2)21)27-20(26-16(4)23)19(18)25-15(3)22/h17-20H,5-13H2,1-4H3/t17-,18+,19-,20?/m1/s1
InChIKeyXJNIKWXQNTXMGT-BMHONFFRSA-N
XLogP3.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate (CID 58503408) is [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate is CCCCCCCCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The InChIKey is XJNIKWXQNTXMGT-BMHONFFRSA-N. The full InChI is InChI=1S/C20H34O7/c1-5-6-7-8-9-10-13-24-18-17(12-11-14(2)21)27-20(26-16(4)23)19(18)25-15(3)22/h17-20H,5-13H2,1-4H3/t17-,18+,19-,20?/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58503408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).