(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid

C22H30O4 — CID 10338460

IUPAC(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2ccc(C(=O)O)cc2C[C@H]1O
InChIInChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-12-22(4)20(23)14-18-13-17(21(24)25)10-11-19(18)26-22/h7,9-11,13,20,23H,5-6,8,12,14H2,1-4H3,(H,24,25)/b16-9+/t20-,22-/m1/s1
InChIKeyKSXMPLFGEDQAEG-BCVDLSEWSA-N
MW358.48 g/mol
LogP4.91
Rot. Bonds7

About (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid

(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid (PubChem CID 10338460) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
PubChem CID10338460
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2ccc(C(=O)O)cc2C[C@H]1O
InChIInChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-12-22(4)20(23)14-18-13-17(21(24)25)10-11-19(18)26-22/h7,9-11,13,20,23H,5-6,8,12,14H2,1-4H3,(H,24,25)/b16-9+/t20-,22-/m1/s1
InChIKeyKSXMPLFGEDQAEG-BCVDLSEWSA-N
XLogP4.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
3-[2-(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 74080232
4-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-methylbenzoic acid
CID 76578153
methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
CID 155294768
2-[2-(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 74080208
(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
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
2-[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]-3-hydroxybenzoic acid;3-[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]-2-hydroxybenzoic acid;3-[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]-4-hydroxybenzoic acid;4-[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]-3-hydroxybenzoic acid;5-[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]-2-hydroxybenzoic acid
CID 158237283
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid?
The IUPAC name of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid (CID 10338460) is (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid?
The canonical SMILES for (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2ccc(C(=O)O)cc2C[C@H]1O.
What is the InChIKey of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid?
The InChIKey is KSXMPLFGEDQAEG-BCVDLSEWSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-12-22(4)20(23)14-18-13-17(21(24)25)10-11-19(18)26-22/h7,9-11,13,20,23H,5-6,8,12,14H2,1-4H3,(H,24,25)/b16-9+/t20-,22-/m1/s1.
What are the key properties of (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid?
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 10338460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).