(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

C21H22N2O5 — CID 135214440

IUPAC(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCC1=CC(=O)[C@]2(O)C(=O)c3c(OCc4ccccc4)noc3[C@@H](N(C)C)[C@@H]2C1
InChIInChI=1S/C21H22N2O5/c1-12-9-14-17(23(2)3)18-16(19(25)21(14,26)15(24)10-12)20(22-28-18)27-11-13-7-5-4-6-8-13/h4-8,10,14,17,26H,9,11H2,1-3H3/t14-,17-,21-/m0/s1
InChIKeyYRLQJDHKWSHKSR-LFRPXUGBSA-N
MW382.42 g/mol
LogP2.32
Rot. Bonds4

About (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 135214440) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID135214440
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCC1=CC(=O)[C@]2(O)C(=O)c3c(OCc4ccccc4)noc3[C@@H](N(C)C)[C@@H]2C1
InChIInChI=1S/C21H22N2O5/c1-12-9-14-17(23(2)3)18-16(19(25)21(14,26)15(24)10-12)20(22-28-18)27-11-13-7-5-4-6-8-13/h4-8,10,14,17,26H,9,11H2,1-3H3/t14-,17-,21-/m0/s1
InChIKeyYRLQJDHKWSHKSR-LFRPXUGBSA-N
XLogP2.32
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 ≤ 52.32
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)-3-butoxy-9-(dimethylamino)-4a-hydroxy-7-phenylsulfanyl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 129289016
(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
(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
(14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione
CID 53260065
(1R,3S,4S,11S)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxamide
CID 126598037
butyl (1R,3S,4S,11S)-4-(dimethylamino)-18-fluoro-11,14,16-trihydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-17-carboxylate
CID 126598032
(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
CID 126602920
(14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaene-23,25-dione
CID 53259909
(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane
CID 157396825
(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
17-(dimethylamino)-24-methoxy-4-methyl-21-phenylmethoxy-11-prop-2-enoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-3,5,7,9,11,18(22),20-heptaene-2,23,25-trione
CID 91513703

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of (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) is (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-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-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is CC1=CC(=O)[C@]2(O)C(=O)c3c(OCc4ccccc4)noc3[C@@H](N(C)C)[C@@H]2C1.
What is the InChIKey of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is YRLQJDHKWSHKSR-LFRPXUGBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-9-14-17(23(2)3)18-16(19(25)21(14,26)15(24)10-12)20(22-28-18)27-11-13-7-5-4-6-8-13/h4-8,10,14,17,26H,9,11H2,1-3H3/t14-,17-,21-/m0/s1.
What are the key properties of (4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
(4aS,8aS,9S)-9-(dimethylamino)-4a-hydroxy-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 382.42 g/mol, XLogP of 2.32, 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-7-methyl-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 135214440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).