(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione

C21H22N2O5 — CID 126602920

IUPAC(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)C1(C)c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C=CC[C@@H]12
InChIInChI=1S/C21H22N2O5/c1-20(23(2)3)14-10-7-11-15(24)21(14,26)17(25)16-18(20)28-22-19(16)27-12-13-8-5-4-6-9-13/h4-9,11,14,26H,10,12H2,1-3H3/t14-,20?,21-/m0/s1
InChIKeyDJVPBMLXMGQCOS-YZIZEKMBSA-N
MW382.42 g/mol
LogP2.10
Rot. Bonds4

About (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione

(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 126602920) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
PubChem CID126602920
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
SMILESCN(C)C1(C)c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C=CC[C@@H]12
InChIInChI=1S/C21H22N2O5/c1-20(23(2)3)14-10-7-11-15(24)21(14,26)17(25)16-18(20)28-22-19(16)27-12-13-8-5-4-6-9-13/h4-9,11,14,26H,10,12H2,1-3H3/t14-,20?,21-/m0/s1
InChIKeyDJVPBMLXMGQCOS-YZIZEKMBSA-N
XLogP2.10
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 59512766
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 135214440
4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 91062915
(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1S,8S,9S,11R)-8-(dimethylamino)-13-(hydroxymethyl)-4-phenylmethoxy-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4-dien-2-one
CID 157393829
(1R,3S,4S,11S)-4-amino-11,14-dihydroxy-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
CID 126660596
(1S,3R,4S,21S)-4-(dimethylamino)-12,14,16,21-tetrahydroxy-21-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,11,13,15(20),16,18-heptaen-10-one
CID 10940247
cyclohex-3-en-1-yl-[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]methanone;nitrosomethane
CID 143142291
benzyl (4aS,8S,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-4,5-dioxo-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-8-carboxylate
CID 102029542
(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one
CID 90207829
(4aR,9S)-9-[bis(prop-2-enyl)amino]-3-butoxy-4a-hydroxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 121290124
(1R,3S,4S,11S)-19-chloro-4-(dimethylamino)-17-fluoro-11,14-dihydroxy-10,12-dioxo-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-18-carbaldehyde
CID 126598196

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione (CID 126602920) is (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione is CN(C)C1(C)c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C=CC[C@@H]12.
What is the InChIKey of (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is DJVPBMLXMGQCOS-YZIZEKMBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-20(23(2)3)14-10-7-11-15(24)21(14,26)17(25)16-18(20)28-22-19(16)27-12-13-8-5-4-6-9-13/h4-9,11,14,26H,10,12H2,1-3H3/t14-,20?,21-/m0/s1.
What are the key properties of (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione?
(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 382.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 126602920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).