6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one

C23H29NO5 — CID 58081386

IUPAC6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(O)cc(C)c1CC(C)(C)CCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C23H29NO5/c1-13-7-15(25)8-14(2)18(13)11-23(3,4)6-5-20(27)17-9-16(26)10-19-22(17)29-12-21(28)24-19/h7-10,20,25-27H,5-6,11-12H2,1-4H3,(H,24,28)
InChIKeyOMPLAYMPPYMKIX-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.13
Rot. Bonds6

About 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one

6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one (PubChem CID 58081386) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
PubChem CID58081386
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(O)cc(C)c1CC(C)(C)CCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C23H29NO5/c1-13-7-15(25)8-14(2)18(13)11-23(3,4)6-5-20(27)17-9-16(26)10-19-22(17)29-12-21(28)24-19/h7-10,20,25-27H,5-6,11-12H2,1-4H3,(H,24,28)
InChIKeyOMPLAYMPPYMKIX-UHFFFAOYSA-N
XLogP4.13
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996
6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
CID 11533341
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
CID 160630942
8-[2-[cyclohexyl(1-phenylethyl)amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 149158891
8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 66726158
4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
CID 11626717
8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 59796466
8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 59789251
6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 21072856
(E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
CID 69497287
8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 22063449
6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 155249779

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one (CID 58081386) is 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one is Cc1cc(O)cc(C)c1CC(C)(C)CCC(O)c1cc(O)cc2c1OCC(=O)N2.
What is the InChIKey of 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OMPLAYMPPYMKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-13-7-15(25)8-14(2)18(13)11-23(3,4)6-5-20(27)17-9-16(26)10-19-22(17)29-12-21(28)24-19/h7-10,20,25-27H,5-6,11-12H2,1-4H3,(H,24,28).
What are the key properties of 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one?
6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 399.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58081386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).