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

C13H22O7 — CID 70372084

IUPACpropyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate
SMILESC=C(CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCC
InChIInChI=1S/C13H22O7/c1-3-4-19-13(18)7(2)5-8-10(15)12(17)11(16)9(6-14)20-8/h8-12,14-17H,2-6H2,1H3/t8?,9-,10+,11-,12-/m1/s1
InChIKeyYZEJBQQWEZRGBL-UPUXHGCUSA-N
MW290.31 g/mol
LogP-1.27
Rot. Bonds6

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

propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate (PubChem CID 70372084) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate
PubChem CID70372084
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Namepropyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate
SMILESC=C(CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCC
InChIInChI=1S/C13H22O7/c1-3-4-19-13(18)7(2)5-8-10(15)12(17)11(16)9(6-14)20-8/h8-12,14-17H,2-6H2,1H3/t8?,9-,10+,11-,12-/m1/s1
InChIKeyYZEJBQQWEZRGBL-UPUXHGCUSA-N
XLogP-1.27
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The IUPAC name of propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate (CID 70372084) is propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The canonical SMILES for propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate is C=C(CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCC.
What is the InChIKey of propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The InChIKey is YZEJBQQWEZRGBL-UPUXHGCUSA-N. The full InChI is InChI=1S/C13H22O7/c1-3-4-19-13(18)7(2)5-8-10(15)12(17)11(16)9(6-14)20-8/h8-12,14-17H,2-6H2,1H3/t8?,9-,10+,11-,12-/m1/s1.
What are the key properties of propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate has a molecular weight of 290.31 g/mol, XLogP of -1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 70372084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).