3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid

C15H20O5 — CID 162856902

IUPAC3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid
SMILESCC1(C)CCC(O)C(C)(c2ccc(C(=O)O)cc2O)O1
InChIInChI=1S/C15H20O5/c1-14(2)7-6-12(17)15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19)
InChIKeySSBNXPFUYGSWLX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.26
Rot. Bonds2

About 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid

3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid (PubChem CID 162856902) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid
PubChem CID162856902
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid
SMILESCC1(C)CCC(O)C(C)(c2ccc(C(=O)O)cc2O)O1
InChIInChI=1S/C15H20O5/c1-14(2)7-6-12(17)15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19)
InChIKeySSBNXPFUYGSWLX-UHFFFAOYSA-N
XLogP2.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid?
The IUPAC name of 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid (CID 162856902) is 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid is CC1(C)CCC(O)C(C)(c2ccc(C(=O)O)cc2O)O1.
What is the InChIKey of 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid?
The InChIKey is SSBNXPFUYGSWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-14(2)7-6-12(17)15(3,20-14)10-5-4-9(13(18)19)8-11(10)16/h4-5,8,12,16-17H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid?
3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid is sourced from PubChem (CID 162856902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).