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

C20H20N2O5 — CID 90766711

IUPAC(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)CC=C[C@@H]12
InChIInChI=1S/C20H20N2O5/c1-22(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/h3-9,13,16,25H,10-11H2,1-2H3/t13-,16-,20-/m0/s1
InChIKeyKWIYPFCYFQAKRK-RISOHXOYSA-N
MW368.39 g/mol
LogP1.93
Rot. Bonds4

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

(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 90766711) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID90766711
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)CC=C[C@@H]12
InChIInChI=1S/C20H20N2O5/c1-22(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/h3-9,13,16,25H,10-11H2,1-2H3/t13-,16-,20-/m0/s1
InChIKeyKWIYPFCYFQAKRK-RISOHXOYSA-N
XLogP1.93
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-6H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione (CID 90766711) is (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-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-6H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)CC=C[C@@H]12.
What is the InChIKey of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is KWIYPFCYFQAKRK-RISOHXOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-22(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/h3-9,13,16,25H,10-11H2,1-2H3/t13-,16-,20-/m0/s1.
What are the key properties of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione?
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 368.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-3-phenylmethoxy-8a,9-dihydro-6H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 90766711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).