(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one

C18H26O6 — CID 66885054

IUPAC(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one
SMILESC=CCOC[C@H]1OC(=O)[C@H](OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H26O6/c1-5-9-20-13-14-15(21-10-6-2)16(22-11-7-3)17(18(19)24-14)23-12-8-4/h5-8,14-17H,1-4,9-13H2/t14-,15-,16+,17-/m1/s1
InChIKeyDBNNVENPCJQVKG-WCXIOVBPSA-N
MW338.40 g/mol
LogP1.83
Rot. Bonds13

About (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one

(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one (PubChem CID 66885054) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one
PubChem CID66885054
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one
SMILESC=CCOC[C@H]1OC(=O)[C@H](OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H26O6/c1-5-9-20-13-14-15(21-10-6-2)16(22-11-7-3)17(18(19)24-14)23-12-8-4/h5-8,14-17H,1-4,9-13H2/t14-,15-,16+,17-/m1/s1
InChIKeyDBNNVENPCJQVKG-WCXIOVBPSA-N
XLogP1.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one (CID 66885054) is (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one is C=CCOC[C@H]1OC(=O)[C@H](OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one?
The InChIKey is DBNNVENPCJQVKG-WCXIOVBPSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-9-20-13-14-15(21-10-6-2)16(22-11-7-3)17(18(19)24-14)23-12-8-4/h5-8,14-17H,1-4,9-13H2/t14-,15-,16+,17-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one?
(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one has a molecular weight of 338.40 g/mol, XLogP of 1.83, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one is sourced from PubChem (CID 66885054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).