(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

C46H44N4O10S — CID 158687602

IUPAC(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C(Sc3ccccc3)=CC[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C=CC[C@@H]12
InChIInChI=1S/C26H24N2O5S.C20H20N2O5/c1-28(2)21-18-13-14-19(34-17-11-7-4-8-12-17)23(29)26(18,31)24(30)20-22(21)33-27-25(20)32-15-16-9-5-3-6-10-16;1-22(2)16-13-9-6-10-14(23)20(13,25)18(24)15-17(16)27-21-19(15)26-11-12-7-4-3-5-8-12/h3-12,14,18,21,31H,13,15H2,1-2H3;3-8,10,13,16,25H,9,11H2,1-2H3/t18-,21-,26-;13-,16-,20-/m00/s1
InChIKeyIFXZAPOLMFQZAW-OSEMJDAUSA-N
MW844.94 g/mol
LogP5.98
Rot. Bonds10

About (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 158687602) has the molecular formula C46H44N4O10S and a molecular weight of 844.94 g/mol. Its IUPAC name is (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID158687602
Molecular FormulaC46H44N4O10S
Molecular Weight844.94 g/mol
Exact Mass844.28
IUPAC Name(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C(Sc3ccccc3)=CC[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C=CC[C@@H]12
InChIInChI=1S/C26H24N2O5S.C20H20N2O5/c1-28(2)21-18-13-14-19(34-17-11-7-4-8-12-17)23(29)26(18,31)24(30)20-22(21)33-27-25(20)32-15-16-9-5-3-6-10-16;1-22(2)16-13-9-6-10-14(23)20(13,25)18(24)15-17(16)27-21-19(15)26-11-12-7-4-3-5-8-12/h3-12,14,18,21,31H,13,15H2,1-2H3;3-8,10,13,16,25H,9,11H2,1-2H3/t18-,21-,26-;13-,16-,20-/m00/s1
InChIKeyIFXZAPOLMFQZAW-OSEMJDAUSA-N
XLogP5.98
TPSA185.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (CID 158687602) is (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C(Sc3ccccc3)=CC[C@@H]12.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C=CC[C@@H]12.
What is the InChIKey of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is IFXZAPOLMFQZAW-OSEMJDAUSA-N. The full InChI is InChI=1S/C26H24N2O5S.C20H20N2O5/c1-28(2)21-18-13-14-19(34-17-11-7-4-8-12-17)23(29)26(18,31)24(30)20-22(21)33-27-25(20)32-15-16-9-5-3-6-10-16;1-22(2)16-13-9-6-10-14(23)20(13,25)18(24)15-17(16)27-21-19(15)26-11-12-7-4-3-5-8-12/h3-12,14,18,21,31H,13,15H2,1-2H3;3-8,10,13,16,25H,9,11H2,1-2H3/t18-,21-,26-;13-,16-,20-/m00/s1.
What are the key properties of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 844.94 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(4aR,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-6-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 158687602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).