(6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one

C24H21NO4 — CID 90784395

IUPAC(6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H](C1(C)CO1)O2
InChIInChI=1S/C24H21NO4/c1-24(12-28-24)20-10-16-18(29-20)11-19(27-3)21-22(16)25(2)17-9-14-7-5-4-6-13(14)8-15(17)23(21)26/h4-9,11,20H,10,12H2,1-3H3/t20-,24?/m1/s1
InChIKeyIGUXYWPFYUITQD-CGHJUBPDSA-N
MW387.44 g/mol
LogP3.95
Rot. Bonds2

About (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one

(6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one (PubChem CID 90784395) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one.

Molecular Properties

Compound Name(6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one
PubChem CID90784395
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H](C1(C)CO1)O2
InChIInChI=1S/C24H21NO4/c1-24(12-28-24)20-10-16-18(29-20)11-19(27-3)21-22(16)25(2)17-9-14-7-5-4-6-13(14)8-15(17)23(21)26/h4-9,11,20H,10,12H2,1-3H3/t20-,24?/m1/s1
InChIKeyIGUXYWPFYUITQD-CGHJUBPDSA-N
XLogP3.95
TPSA52.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-methoxy-11-methyl-2-[(2S)-2-methyloxiran-2-yl]-1,2-dihydro-[1]benzofuro[4,5-b][1,8]naphthyridin-6-one
CID 53484054
5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064527
5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064540
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 20684516
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
CID 10697005
[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate
CID 11181375
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
CID 22064511
6-butanoyl-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16,18,20-nonaen-13-one
CID 10238335
[(5S,6S)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 69362627
[(5S,6S)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 69362364
2-[(5S,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl]-2-(dimethylamino)acetic acid
CID 70028926
2-acetamido-2-(5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl)acetic acid
CID 18679630

Frequently Asked Questions

What is the IUPAC name of (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one?
The IUPAC name of (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one (CID 90784395) is (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one.
What is the SMILES notation for (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one?
The canonical SMILES for (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H](C1(C)CO1)O2.
What is the InChIKey of (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one?
The InChIKey is IGUXYWPFYUITQD-CGHJUBPDSA-N. The full InChI is InChI=1S/C24H21NO4/c1-24(12-28-24)20-10-16-18(29-20)11-19(27-3)21-22(16)25(2)17-9-14-7-5-4-6-13(14)8-15(17)23(21)26/h4-9,11,20H,10,12H2,1-3H3/t20-,24?/m1/s1.
What are the key properties of (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one?
(6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one has a molecular weight of 387.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-methoxy-2-methyl-6-(2-methyloxiran-2-yl)-7-oxa-2-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(21),3,8,10,13,15,17,19-octaen-12-one is sourced from PubChem (CID 90784395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).