1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C21H28O5 — CID 21364576

About 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 21364576) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

• Compound Name: 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
• PubChem CID: 21364576
• Molecular Formula: C21H28O5
• Molecular Weight: 360.45 g/mol
• Exact Mass: 360.19
• IUPAC Name: 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
• SMILES: CC(O)CCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C(=O)O)=CC21
• InChI: InChI=1S/C21H28O5/c1-12(22)5-4-6-13-9-17(23)19-15-11-14(20(24)25)7-8-16(15)21(2,3)26-18(19)10-13/h9-12,15-16,22-23H,4-8H2,1-3H3,(H,24,25)
• InChIKey: GNIYDSBQXLQSTH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The IUPAC name of 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 21364576) is 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

What is the SMILES notation for 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The canonical SMILES for 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CC(O)CCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C(=O)O)=CC21.

What is the InChIKey of 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The InChIKey is GNIYDSBQXLQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(22)5-4-6-13-9-17(23)19-15-11-14(20(24)25)7-8-16(15)21(2,3)26-18(19)10-13/h9-12,15-16,22-23H,4-8H2,1-3H3,(H,24,25).

What are the key properties of 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 21364576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).