ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

C12H20O6 — CID 44563935

IUPACethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](O)[C@@H]1OCC[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-3-17-9(14)6-7(2)10(15)12-11(16)8(13)4-5-18-12/h6,8,10-13,15-16H,3-5H2,1-2H3/b7-6+/t8-,10-,11-,12+/m1/s1
InChIKeyOLALOFIBLOHJBL-FYXIHVDISA-N
MW260.29 g/mol
LogP-0.63
Rot. Bonds4

About ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (PubChem CID 44563935) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
PubChem CID44563935
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](O)[C@@H]1OCC[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O6/c1-3-17-9(14)6-7(2)10(15)12-11(16)8(13)4-5-18-12/h6,8,10-13,15-16H,3-5H2,1-2H3/b7-6+/t8-,10-,11-,12+/m1/s1
InChIKeyOLALOFIBLOHJBL-FYXIHVDISA-N
XLogP-0.63
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (CID 44563935) is ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)[C@@H](O)[C@@H]1OCC[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is OLALOFIBLOHJBL-FYXIHVDISA-N. The full InChI is InChI=1S/C12H20O6/c1-3-17-9(14)6-7(2)10(15)12-11(16)8(13)4-5-18-12/h6,8,10-13,15-16H,3-5H2,1-2H3/b7-6+/t8-,10-,11-,12+/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 260.29 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(2S,3R,4R)-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 44563935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).