(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one

C22H34O4 — CID 67533788

IUPAC(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
SMILESC[C@]1(CCCCCCCCCCCCO)CC(=O)c2cc(O)ccc2O1
InChIInChI=1S/C22H34O4/c1-22(14-10-8-6-4-2-3-5-7-9-11-15-23)17-20(25)19-16-18(24)12-13-21(19)26-22/h12-13,16,23-24H,2-11,14-15,17H2,1H3/t22-/m0/s1
InChIKeySLIGNTAEVYBYRM-QFIPXVFZSA-N
MW362.51 g/mol
LogP5.40
Rot. Bonds12

About (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one

(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one (PubChem CID 67533788) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
PubChem CID67533788
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
SMILESC[C@]1(CCCCCCCCCCCCO)CC(=O)c2cc(O)ccc2O1
InChIInChI=1S/C22H34O4/c1-22(14-10-8-6-4-2-3-5-7-9-11-15-23)17-20(25)19-16-18(24)12-13-21(19)26-22/h12-13,16,23-24H,2-11,14-15,17H2,1H3/t22-/m0/s1
InChIKeySLIGNTAEVYBYRM-QFIPXVFZSA-N
XLogP5.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one?
The IUPAC name of (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one (CID 67533788) is (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one.
What is the SMILES notation for (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one?
The canonical SMILES for (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one is C[C@]1(CCCCCCCCCCCCO)CC(=O)c2cc(O)ccc2O1.
What is the InChIKey of (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one?
The InChIKey is SLIGNTAEVYBYRM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34O4/c1-22(14-10-8-6-4-2-3-5-7-9-11-15-23)17-20(25)19-16-18(24)12-13-21(19)26-22/h12-13,16,23-24H,2-11,14-15,17H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one?
(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one has a molecular weight of 362.51 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 67533788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).