(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid

C17H28O6 — CID 13035162

IUPAC(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H28O6/c1-10(8-15(19)20)7-14-17(22)16(21)13(9-23-14)6-4-5-11(2)12(3)18/h4-5,8,11-14,16-18,21-22H,6-7,9H2,1-3H3,(H,19,20)/b5-4+,10-8+/t11-,12+,13+,14+,16-,17+/m1/s1
InChIKeyGETUJPIVDXUDFU-DZJUKACGSA-N
MW328.41 g/mol
LogP1.11
Rot. Bonds7

About (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid

(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid (PubChem CID 13035162) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid
PubChem CID13035162
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H28O6/c1-10(8-15(19)20)7-14-17(22)16(21)13(9-23-14)6-4-5-11(2)12(3)18/h4-5,8,11-14,16-18,21-22H,6-7,9H2,1-3H3,(H,19,20)/b5-4+,10-8+/t11-,12+,13+,14+,16-,17+/m1/s1
InChIKeyGETUJPIVDXUDFU-DZJUKACGSA-N
XLogP1.11
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid (CID 13035162) is (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid?
The InChIKey is GETUJPIVDXUDFU-DZJUKACGSA-N. The full InChI is InChI=1S/C17H28O6/c1-10(8-15(19)20)7-14-17(22)16(21)13(9-23-14)6-4-5-11(2)12(3)18/h4-5,8,11-14,16-18,21-22H,6-7,9H2,1-3H3,(H,19,20)/b5-4+,10-8+/t11-,12+,13+,14+,16-,17+/m1/s1.
What are the key properties of (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid?
(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 13035162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).