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

C21H30O6 — CID 162976037

IUPAC(2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESCC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@H](O)CC2)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(23)12-15-17(27-21)10-9-16(22)19(15)24/h7-8,16,18,22-23H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7?,14-8+/t16-,18+,21+/m1/s1
InChIKeyIBSUBHFSOZBARY-BOCACLECSA-N
MW378.47 g/mol
LogP3.04
Rot. Bonds7

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

(2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid (PubChem CID 162976037) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2E)-9-[(2S,3S,6R)-3,6-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)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
PubChem CID162976037
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESCC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@H](O)CC2)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(23)12-15-17(27-21)10-9-16(22)19(15)24/h7-8,16,18,22-23H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7?,14-8+/t16-,18+,21+/m1/s1
InChIKeyIBSUBHFSOZBARY-BOCACLECSA-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)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 25073208
(2S,5R)-5-hydroxy-2-[(E,2S,9R)-2,9,10-trihydroxy-6,10-dimethylundec-5-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 72704485
12-(2,3-dihydroxy-5-methoxy-6-oxocyclohexen-1-yl)-2,6,10-trimethyldodeca-2,6,10-trienoic acid
CID 163002350
13-[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
CID 90817189
(2E,6E)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 38360159
7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 5324232
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 175967874
(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 10249507
(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde
CID 139590957
4-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 50898406

Frequently Asked Questions

What is the IUPAC name of (2E)-9-[(2S,3S,6R)-3,6-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)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid (CID 162976037) is (2E)-9-[(2S,3S,6R)-3,6-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)-9-[(2S,3S,6R)-3,6-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)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid is CC(=CCC[C@]1(C)OC2=C(C[C@@H]1O)C(=O)[C@H](O)CC2)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid?
The InChIKey is IBSUBHFSOZBARY-BOCACLECSA-N. The full InChI is InChI=1S/C21H30O6/c1-13(6-4-8-14(2)20(25)26)7-5-11-21(3)18(23)12-15-17(27-21)10-9-16(22)19(15)24/h7-8,16,18,22-23H,4-6,9-12H2,1-3H3,(H,25,26)/b13-7?,14-8+/t16-,18+,21+/m1/s1.
What are the key properties of (2E)-9-[(2S,3S,6R)-3,6-dihydroxy-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-chromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid?
(2E)-9-[(2S,3S,6R)-3,6-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)-9-[(2S,3S,6R)-3,6-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 162976037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).