(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one

C15H20O3 — CID 125481556

IUPAC(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one
SMILESCCCCC[C@@H]1C(=O)c2c(O)cc(O)cc2[C@@H]1C
InChIInChI=1S/C15H20O3/c1-3-4-5-6-11-9(2)12-7-10(16)8-13(17)14(12)15(11)18/h7-9,11,16-17H,3-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyTYXLGHQENJLLFU-KOLCDFICSA-N
MW248.32 g/mol
LogP3.59
Rot. Bonds4

About (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one

(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one (PubChem CID 125481556) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one
PubChem CID125481556
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one
SMILESCCCCC[C@@H]1C(=O)c2c(O)cc(O)cc2[C@@H]1C
InChIInChI=1S/C15H20O3/c1-3-4-5-6-11-9(2)12-7-10(16)8-13(17)14(12)15(11)18/h7-9,11,16-17H,3-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyTYXLGHQENJLLFU-KOLCDFICSA-N
XLogP3.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.59
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 (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one (CID 125481556) is (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one is CCCCC[C@@H]1C(=O)c2c(O)cc(O)cc2[C@@H]1C.
What is the InChIKey of (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one?
The InChIKey is TYXLGHQENJLLFU-KOLCDFICSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-6-11-9(2)12-7-10(16)8-13(17)14(12)15(11)18/h7-9,11,16-17H,3-6H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one?
(2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one has a molecular weight of 248.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5,7-dihydroxy-3-methyl-2-pentyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 125481556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).