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

C11H18O8 — CID 3247066

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O8/c1-2-7(13)17-3-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h2,6,8-12,14-16H,1,3-5H2/t6-,8+,9+,10-,11-/m1/s1
InChIKeyBMVDSUDPGRMFFO-JZFGAJAUSA-N
MW278.26 g/mol
LogP-2.47
Rot. Bonds6

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

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate (PubChem CID 3247066) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
PubChem CID3247066
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O8/c1-2-7(13)17-3-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h2,6,8-12,14-16H,1,3-5H2/t6-,8+,9+,10-,11-/m1/s1
InChIKeyBMVDSUDPGRMFFO-JZFGAJAUSA-N
XLogP-2.47
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-2.47
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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate (CID 3247066) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
The InChIKey is BMVDSUDPGRMFFO-JZFGAJAUSA-N. The full InChI is InChI=1S/C11H18O8/c1-2-7(13)17-3-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h2,6,8-12,14-16H,1,3-5H2/t6-,8+,9+,10-,11-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate has a molecular weight of 278.26 g/mol, XLogP of -2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 3247066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).