(2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid

C23H30O5 — CID 164622276

IUPAC(2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid
SMILESC=C(CCC=C(C)C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIInChI=1S/C23H30O5/c1-14(2)7-6-8-15(3)18(24)10-12-23(5)11-9-17-19(28-23)13-16(4)20(21(17)25)22(26)27/h7,9,11,13,18,24-25H,3,6,8,10,12H2,1-2,4-5H3,(H,26,27)/t18-,23+/m1/s1
InChIKeyATHUNASCPMPZIQ-JPYJTQIMSA-N
MW386.49 g/mol
LogP5.01
Rot. Bonds8

About (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid

(2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid (PubChem CID 164622276) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid
PubChem CID164622276
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid
SMILESC=C(CCC=C(C)C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIInChI=1S/C23H30O5/c1-14(2)7-6-8-15(3)18(24)10-12-23(5)11-9-17-19(28-23)13-16(4)20(21(17)25)22(26)27/h7,9,11,13,18,24-25H,3,6,8,10,12H2,1-2,4-5H3,(H,26,27)/t18-,23+/m1/s1
InChIKeyATHUNASCPMPZIQ-JPYJTQIMSA-N
XLogP5.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid?
The IUPAC name of (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid (CID 164622276) is (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid.
What is the SMILES notation for (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid?
The canonical SMILES for (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid is C=C(CCC=C(C)C)[C@H](O)CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1.
What is the InChIKey of (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid?
The InChIKey is ATHUNASCPMPZIQ-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H30O5/c1-14(2)7-6-8-15(3)18(24)10-12-23(5)11-9-17-19(28-23)13-16(4)20(21(17)25)22(26)27/h7,9,11,13,18,24-25H,3,6,8,10,12H2,1-2,4-5H3,(H,26,27)/t18-,23+/m1/s1.
What are the key properties of (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid?
(2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid has a molecular weight of 386.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-hydroxy-2-[(3R)-3-hydroxy-8-methyl-4-methylidenenon-7-enyl]-2,7-dimethylchromene-6-carboxylic acid is sourced from PubChem (CID 164622276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).