[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate

C14H20O7 — CID 70451067

IUPAC[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate
SMILESC=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H20O7/c1-6-11-7(2)12(18-8(3)15)13(19-9(4)16)14(21-11)20-10(5)17/h6-7,11-14H,1H2,2-5H3/t7-,11+,12-,13+,14?/m1/s1
InChIKeyLYURZJGXUMHCOQ-YPOQXKFISA-N
MW300.31 g/mol
LogP0.96
Rot. Bonds4

About [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate

[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate (PubChem CID 70451067) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate
PubChem CID70451067
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate
SMILESC=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H20O7/c1-6-11-7(2)12(18-8(3)15)13(19-9(4)16)14(21-11)20-10(5)17/h6-7,11-14H,1H2,2-5H3/t7-,11+,12-,13+,14?/m1/s1
InChIKeyLYURZJGXUMHCOQ-YPOQXKFISA-N
XLogP0.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate (CID 70451067) is [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate is C=C[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate?
The InChIKey is LYURZJGXUMHCOQ-YPOQXKFISA-N. The full InChI is InChI=1S/C14H20O7/c1-6-11-7(2)12(18-8(3)15)13(19-9(4)16)14(21-11)20-10(5)17/h6-7,11-14H,1H2,2-5H3/t7-,11+,12-,13+,14?/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate?
[(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-2,3-diacetyloxy-6-ethenyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 70451067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).