(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid

C21H30O6 — CID 72704486

IUPAC(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid
SMILESC/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(O1)[C@H](O)CCC2=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(24)25)7-5-11-21(3,26)18-12-15-16(22)9-10-17(23)19(15)27-18/h7-8,17-18,23,26H,4-6,9-12H2,1-3H3,(H,24,25)/b13-7+,14-8+/t17-,18+,21+/m1/s1
InChIKeyQETAPCLLJJFFKU-IBHBTLNGSA-N
MW378.47 g/mol
LogP3.04
Rot. Bonds8

About (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid

(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid (PubChem CID 72704486) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid
PubChem CID72704486
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid
SMILESC/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(O1)[C@H](O)CCC2=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(24)25)7-5-11-21(3,26)18-12-15-16(22)9-10-17(23)19(15)27-18/h7-8,17-18,23,26H,4-6,9-12H2,1-3H3,(H,24,25)/b13-7+,14-8+/t17-,18+,21+/m1/s1
InChIKeyQETAPCLLJJFFKU-IBHBTLNGSA-N
XLogP3.04
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid?
The IUPAC name of (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid (CID 72704486) is (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid.
What is the SMILES notation for (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid?
The canonical SMILES for (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid is C/C(=C\CC[C@](C)(O)[C@@H]1CC2=C(O1)[C@H](O)CCC2=O)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid?
The InChIKey is QETAPCLLJJFFKU-IBHBTLNGSA-N. The full InChI is InChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(24)25)7-5-11-21(3,26)18-12-15-16(22)9-10-17(23)19(15)27-18/h7-8,17-18,23,26H,4-6,9-12H2,1-3H3,(H,24,25)/b13-7+,14-8+/t17-,18+,21+/m1/s1.
What are the key properties of (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid?
(2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10S)-10-hydroxy-10-[(2S,7R)-7-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid is sourced from PubChem (CID 72704486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).