(2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid

C21H30O6 — CID 72704671

IUPAC(2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESC/C(=C\CC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)CC[C@H]2O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(25)26)7-5-11-21(3)18(24)12-15-16(22)9-10-17(23)19(15)27-21/h7-8,17-18,23-24H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7+,14-8+/t17-,18+,21+/m1/s1
InChIKeyIJYNRXGMDZDCJS-IBHBTLNGSA-N
MW378.47 g/mol
LogP3.04
Rot. Bonds7

About (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid

(2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid (PubChem CID 72704671) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
PubChem CID72704671
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESC/C(=C\CC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)CC[C@H]2O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(25)26)7-5-11-21(3)18(24)12-15-16(22)9-10-17(23)19(15)27-21/h7-8,17-18,23-24H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7+,14-8+/t17-,18+,21+/m1/s1
InChIKeyIJYNRXGMDZDCJS-IBHBTLNGSA-N
XLogP3.04
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid?
The IUPAC name of (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid (CID 72704671) is (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid is C/C(=C\CC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)CC[C@H]2O)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid?
The InChIKey is IJYNRXGMDZDCJS-IBHBTLNGSA-N. The full InChI is InChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(25)26)7-5-11-21(3)18(24)12-15-16(22)9-10-17(23)19(15)27-21/h7-8,17-18,23-24H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7+,14-8+/t17-,18+,21+/m1/s1.
What are the key properties of (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid?
(2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-9-[(2S,3S,8R)-3,8-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid is sourced from PubChem (CID 72704671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).