6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid

C23H34O8 — CID 156581399

IUPAC6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid
SMILESC/C(=C\C(=O)OCCCCCC(=O)O)C[C@@H]1OCC(C/C=C/[C@@H](C)[C@H](C)O)=C(O)C1=O
InChIInChI=1S/C23H34O8/c1-15(13-21(27)30-11-6-4-5-10-20(25)26)12-19-23(29)22(28)18(14-31-19)9-7-8-16(2)17(3)24/h7-8,13,16-17,19,24,28H,4-6,9-12,14H2,1-3H3,(H,25,26)/b8-7+,15-13+/t16-,17+,19+/m1/s1
InChIKeyOXYNOEAWWVRXNO-CQKYRUEOSA-N
MW438.52 g/mol
LogP3.25
Rot. Bonds13

About 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid

6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid (PubChem CID 156581399) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid
PubChem CID156581399
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid
SMILESC/C(=C\C(=O)OCCCCCC(=O)O)C[C@@H]1OCC(C/C=C/[C@@H](C)[C@H](C)O)=C(O)C1=O
InChIInChI=1S/C23H34O8/c1-15(13-21(27)30-11-6-4-5-10-20(25)26)12-19-23(29)22(28)18(14-31-19)9-7-8-16(2)17(3)24/h7-8,13,16-17,19,24,28H,4-6,9-12,14H2,1-3H3,(H,25,26)/b8-7+,15-13+/t16-,17+,19+/m1/s1
InChIKeyOXYNOEAWWVRXNO-CQKYRUEOSA-N
XLogP3.25
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid?
The IUPAC name of 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid (CID 156581399) is 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid.
What is the SMILES notation for 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid?
The canonical SMILES for 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid is C/C(=C\C(=O)OCCCCCC(=O)O)C[C@@H]1OCC(C/C=C/[C@@H](C)[C@H](C)O)=C(O)C1=O.
What is the InChIKey of 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid?
The InChIKey is OXYNOEAWWVRXNO-CQKYRUEOSA-N. The full InChI is InChI=1S/C23H34O8/c1-15(13-21(27)30-11-6-4-5-10-20(25)26)12-19-23(29)22(28)18(14-31-19)9-7-8-16(2)17(3)24/h7-8,13,16-17,19,24,28H,4-6,9-12,14H2,1-3H3,(H,25,26)/b8-7+,15-13+/t16-,17+,19+/m1/s1.
What are the key properties of 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid?
6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid has a molecular weight of 438.52 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-[(6S)-4-hydroxy-3-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]-5-oxo-2H-pyran-6-yl]-3-methylbut-2-enoyl]oxyhexanoic acid is sourced from PubChem (CID 156581399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).