2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate

C13H22O8 — CID 70372322

IUPAC2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCCOCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H22O8/c1-3-19-4-5-20-13(18)7(2)12-11(17)10(16)9(15)8(6-14)21-12/h8-12,14-17H,2-6H2,1H3/t8-,9-,10+,11-,12?/m1/s1
InChIKeyDFKKHLXOEKVAIN-OZRWLHRGSA-N
MW306.31 g/mol
LogP-2.04
Rot. Bonds7

About 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate

2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate (PubChem CID 70372322) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate
PubChem CID70372322
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCCOCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H22O8/c1-3-19-4-5-20-13(18)7(2)12-11(17)10(16)9(15)8(6-14)21-12/h8-12,14-17H,2-6H2,1H3/t8-,9-,10+,11-,12?/m1/s1
InChIKeyDFKKHLXOEKVAIN-OZRWLHRGSA-N
XLogP-2.04
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
The IUPAC name of 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate (CID 70372322) is 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate.
What is the SMILES notation for 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
The canonical SMILES for 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate is C=C(C(=O)OCCOCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
The InChIKey is DFKKHLXOEKVAIN-OZRWLHRGSA-N. The full InChI is InChI=1S/C13H22O8/c1-3-19-4-5-20-13(18)7(2)12-11(17)10(16)9(15)8(6-14)21-12/h8-12,14-17H,2-6H2,1H3/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate has a molecular weight of 306.31 g/mol, XLogP of -2.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 70372322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).