[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate

C12H20O12 — CID 54741820

About [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate

[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate (PubChem CID 54741820) has the molecular formula C12H20O12 and a molecular weight of 356.28 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
• PubChem CID: 54741820
• Molecular Formula: C12H20O12
• Molecular Weight: 356.28 g/mol
• Exact Mass: 356.10
• IUPAC Name: [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
• SMILES: O=C(O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)/C(O)=C(\O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C12H20O12/c13-1-4(16)6(17)8(19)9(20)11(22)24-12(3-15)10(21)7(18)5(2-14)23-12/h4-7,10,13-21H,1-3H2/b9-8+/t4-,5+,6+,7+,10-,12-/m0/s1
• InChIKey: GSVOEOBFCRPWOR-SZSYWZDQSA-N
• XLogP: -4.63
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	356.28
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?

The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate (CID 54741820) is [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?

The canonical SMILES for [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate is O=C(O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)/C(O)=C(\O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?

The InChIKey is GSVOEOBFCRPWOR-SZSYWZDQSA-N. The full InChI is InChI=1S/C12H20O12/c13-1-4(16)6(17)8(19)9(20)11(22)24-12(3-15)10(21)7(18)5(2-14)23-12/h4-7,10,13-21H,1-3H2/b9-8+/t4-,5+,6+,7+,10-,12-/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate?

[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate has a molecular weight of 356.28 g/mol, XLogP of -4.63, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate is sourced from PubChem (CID 54741820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).