(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid

C25H26O4 — CID 75593459

IUPAC(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
SMILESCC(C)=CCC[C@@]1(C)C=Cc2c(cc(/C=C/c3ccccc3)c(C(=O)O)c2O)O1
InChIInChI=1S/C25H26O4/c1-17(2)8-7-14-25(3)15-13-20-21(29-25)16-19(22(23(20)26)24(27)28)12-11-18-9-5-4-6-10-18/h4-6,8-13,15-16,26H,7,14H2,1-3H3,(H,27,28)/b12-11+/t25-/m0/s1
InChIKeyKUYJWBPGCKZFTH-CJZRDCOESA-N
MW390.48 g/mol
LogP6.17
Rot. Bonds6

About (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid

(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid (PubChem CID 75593459) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
PubChem CID75593459
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
SMILESCC(C)=CCC[C@@]1(C)C=Cc2c(cc(/C=C/c3ccccc3)c(C(=O)O)c2O)O1
InChIInChI=1S/C25H26O4/c1-17(2)8-7-14-25(3)15-13-20-21(29-25)16-19(22(23(20)26)24(27)28)12-11-18-9-5-4-6-10-18/h4-6,8-13,15-16,26H,7,14H2,1-3H3,(H,27,28)/b12-11+/t25-/m0/s1
InChIKeyKUYJWBPGCKZFTH-CJZRDCOESA-N
XLogP6.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-8-carboxylic acid
CID 130433429
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
CID 71545493
1-[5,7-dimethoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]ethanone
CID 126659202
2-but-3-enyl-5-hydroxy-2-methyl-7-pentylchromene-6-carboxylic acid
CID 139310392
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid?
The IUPAC name of (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid (CID 75593459) is (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid.
What is the SMILES notation for (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid?
The canonical SMILES for (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid is CC(C)=CCC[C@@]1(C)C=Cc2c(cc(/C=C/c3ccccc3)c(C(=O)O)c2O)O1.
What is the InChIKey of (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid?
The InChIKey is KUYJWBPGCKZFTH-CJZRDCOESA-N. The full InChI is InChI=1S/C25H26O4/c1-17(2)8-7-14-25(3)15-13-20-21(29-25)16-19(22(23(20)26)24(27)28)12-11-18-9-5-4-6-10-18/h4-6,8-13,15-16,26H,7,14H2,1-3H3,(H,27,28)/b12-11+/t25-/m0/s1.
What are the key properties of (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid?
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid is sourced from PubChem (CID 75593459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).