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

C14H20O7 — CID 57107036

IUPAC[(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O7/c1-5-6-11-13(20-9(3)16)14(21-10(4)17)12(7-18-11)19-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyCAWIZGMBQLFWHG-MQYQWHSLSA-N
MW300.31 g/mol
LogP0.76
Rot. Bonds5

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

[(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate (PubChem CID 57107036) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate
PubChem CID57107036
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O7/c1-5-6-11-13(20-9(3)16)14(21-10(4)17)12(7-18-11)19-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyCAWIZGMBQLFWHG-MQYQWHSLSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.76
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 [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate (CID 57107036) is [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate is C=CC[C@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate?
The InChIKey is CAWIZGMBQLFWHG-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-6-11-13(20-9(3)16)14(21-10(4)17)12(7-18-11)19-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate?
[(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4,5-diacetyloxy-6-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 57107036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).