4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

C22H23NO5 — CID 91062915

IUPAC4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCOC12C(=O)C=CCC1C(C(C)C)c1onc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C22H23NO5/c1-13(2)17-15-10-7-11-16(24)22(15,26-3)20(25)18-19(17)28-23-21(18)27-12-14-8-5-4-6-9-14/h4-9,11,13,15,17H,10,12H2,1-3H3
InChIKeyBEGUZXVOILANEA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.72
Rot. Bonds5

About 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione

4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (PubChem CID 91062915) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.

Molecular Properties

Compound Name4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
PubChem CID91062915
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
SMILESCOC12C(=O)C=CCC1C(C(C)C)c1onc(OCc3ccccc3)c1C2=O
InChIInChI=1S/C22H23NO5/c1-13(2)17-15-10-7-11-16(24)22(15,26-3)20(25)18-19(17)28-23-21(18)27-12-14-8-5-4-6-9-14/h4-9,11,13,15,17H,10,12H2,1-3H3
InChIKeyBEGUZXVOILANEA-UHFFFAOYSA-N
XLogP3.72
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS,9S)-9-(dimethylamino)-3-phenylmethoxy-4a-phosphanyloxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione
CID 59512766
13-ethenyl-11-methoxy-8,16-bis(phenylmethoxy)-4,19-di(propan-2-yl)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
CID 91353003
(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
(4aS,8aS)-9-(dimethylamino)-4a-hydroxy-9-methyl-3-phenylmethoxy-8,8a-dihydrobenzo[f][1,2]benzoxazole-4,5-dione
CID 126602920
(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
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
(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
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
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-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
CID 123751385
(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
(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-18-(1,3-dihydroxypropan-2-yl)-4-(dimethylamino)-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
CID 123860595
(1R,8S,11S)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one;(1S,8S,11R)-13-methoxy-4-phenylmethoxy-8-pyrrolidin-1-yl-6,14-dioxa-5-azoniatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),4,12-trien-2-one
CID 158033867

Frequently Asked Questions

What is the IUPAC name of 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The IUPAC name of 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione (CID 91062915) is 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione.
What is the SMILES notation for 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The canonical SMILES for 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is COC12C(=O)C=CCC1C(C(C)C)c1onc(OCc3ccccc3)c1C2=O.
What is the InChIKey of 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
The InChIKey is BEGUZXVOILANEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13(2)17-15-10-7-11-16(24)22(15,26-3)20(25)18-19(17)28-23-21(18)27-12-14-8-5-4-6-9-14/h4-9,11,13,15,17H,10,12H2,1-3H3.
What are the key properties of 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione?
4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione has a molecular weight of 381.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methoxy-3-phenylmethoxy-9-propan-2-yl-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione is sourced from PubChem (CID 91062915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).