1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione

C25H29NO7 — CID 160989228

IUPAC1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione
SMILESCC1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)CCCCCCCC(=O)c1cccc(O)c1O
InChIInChI=1S/C25H29NO7/c1-15-22(26-25(33-15)17-10-8-14-21(30)24(17)32)19(28)12-6-4-2-3-5-11-18(27)16-9-7-13-20(29)23(16)31/h7-10,13-15,22,29-32H,2-6,11-12H2,1H3/t15?,22-/m0/s1
InChIKeyTUJZMRQHSGCKMT-CEISFSOZSA-N
MW455.51 g/mol
LogP4.23
Rot. Bonds11

About 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione

1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione (PubChem CID 160989228) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione
PubChem CID160989228
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione
SMILESCC1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)CCCCCCCC(=O)c1cccc(O)c1O
InChIInChI=1S/C25H29NO7/c1-15-22(26-25(33-15)17-10-8-14-21(30)24(17)32)19(28)12-6-4-2-3-5-11-18(27)16-9-7-13-20(29)23(16)31/h7-10,13-15,22,29-32H,2-6,11-12H2,1H3/t15?,22-/m0/s1
InChIKeyTUJZMRQHSGCKMT-CEISFSOZSA-N
XLogP4.23
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione?
The IUPAC name of 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione (CID 160989228) is 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione.
What is the SMILES notation for 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione?
The canonical SMILES for 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione is CC1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)CCCCCCCC(=O)c1cccc(O)c1O.
What is the InChIKey of 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione?
The InChIKey is TUJZMRQHSGCKMT-CEISFSOZSA-N. The full InChI is InChI=1S/C25H29NO7/c1-15-22(26-25(33-15)17-10-8-14-21(30)24(17)32)19(28)12-6-4-2-3-5-11-18(27)16-9-7-13-20(29)23(16)31/h7-10,13-15,22,29-32H,2-6,11-12H2,1H3/t15?,22-/m0/s1.
What are the key properties of 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione?
1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione has a molecular weight of 455.51 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxyphenyl)-9-[(4S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]nonane-1,9-dione is sourced from PubChem (CID 160989228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).