[(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid

C23H26N2O6 — CID 68702315

IUPAC[(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid
SMILESCN1C(=O)COc2cc3c(cc21)OC(C)(C)[C@H](O)[C@H]3N(CCc1ccccc1)C(=O)O
InChIInChI=1S/C23H26N2O6/c1-23(2)21(27)20(25(22(28)29)10-9-14-7-5-4-6-8-14)15-11-18-16(12-17(15)31-23)24(3)19(26)13-30-18/h4-8,11-12,20-21,27H,9-10,13H2,1-3H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyWHWQAGAMOXOEHY-LEWJYISDSA-N
MW426.47 g/mol
LogP2.84
Rot. Bonds4

About [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid

[(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid (PubChem CID 68702315) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid.

Molecular Properties

Compound Name[(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid
PubChem CID68702315
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid
SMILESCN1C(=O)COc2cc3c(cc21)OC(C)(C)[C@H](O)[C@H]3N(CCc1ccccc1)C(=O)O
InChIInChI=1S/C23H26N2O6/c1-23(2)21(27)20(25(22(28)29)10-9-14-7-5-4-6-8-14)15-11-18-16(12-17(15)31-23)24(3)19(26)13-30-18/h4-8,11-12,20-21,27H,9-10,13H2,1-3H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyWHWQAGAMOXOEHY-LEWJYISDSA-N
XLogP2.84
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
CID 68709308
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
N-benzyl-N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770404
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N'-[(2S)-4-phenylbutan-2-yl]oxamide
CID 51971211
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148
N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770440
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
CID 6449466
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414

Frequently Asked Questions

What is the IUPAC name of [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid?
The IUPAC name of [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid (CID 68702315) is [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid.
What is the SMILES notation for [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid?
The canonical SMILES for [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid is CN1C(=O)COc2cc3c(cc21)OC(C)(C)[C@H](O)[C@H]3N(CCc1ccccc1)C(=O)O.
What is the InChIKey of [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid?
The InChIKey is WHWQAGAMOXOEHY-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-23(2)21(27)20(25(22(28)29)10-9-14-7-5-4-6-8-14)15-11-18-16(12-17(15)31-23)24(3)19(26)13-30-18/h4-8,11-12,20-21,27H,9-10,13H2,1-3H3,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid?
[(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid has a molecular weight of 426.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S)-8-hydroxy-4,7,7-trimethyl-3-oxo-8,9-dihydropyrano[2,3-g][1,4]benzoxazin-9-yl]-(2-phenylethyl)carbamic acid is sourced from PubChem (CID 68702315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).