1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid

C22H30O4 — CID 3082459

IUPAC1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid
SMILESCCCCCC1=CC(O)=C2C3C=C(C)C=CC3C(C)(C)OC2(C(=O)O)C1
InChIInChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)19-16-11-14(2)9-10-17(16)21(3,4)26-22(19,13-15)20(24)25/h9-12,16-17,23H,5-8,13H2,1-4H3,(H,24,25)
InChIKeyYZGCYNMNFASAOK-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.09
Rot. Bonds5

About 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid

1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid (PubChem CID 3082459) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid
PubChem CID3082459
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid
SMILESCCCCCC1=CC(O)=C2C3C=C(C)C=CC3C(C)(C)OC2(C(=O)O)C1
InChIInChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)19-16-11-14(2)9-10-17(16)21(3,4)26-22(19,13-15)20(24)25/h9-12,16-17,23H,5-8,13H2,1-4H3,(H,24,25)
InChIKeyYZGCYNMNFASAOK-UHFFFAOYSA-N
XLogP5.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid?
The IUPAC name of 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid (CID 3082459) is 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid.
What is the SMILES notation for 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid?
The canonical SMILES for 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid is CCCCCC1=CC(O)=C2C3C=C(C)C=CC3C(C)(C)OC2(C(=O)O)C1.
What is the InChIKey of 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid?
The InChIKey is YZGCYNMNFASAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)19-16-11-14(2)9-10-17(16)21(3,4)26-22(19,13-15)20(24)25/h9-12,16-17,23H,5-8,13H2,1-4H3,(H,24,25).
What are the key properties of 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid?
1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,10a-dihydro-4H-benzo[c]chromene-4a-carboxylic acid is sourced from PubChem (CID 3082459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).