(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde

C20H23NO4 — CID 22826311

IUPAC(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
SMILESCOc1ccc2c3c1O[C@H]1[C@@H]4CO[C@]4(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C20H23NO4/c1-21-6-5-20-12-8-19(10-22)13(9-24-19)18(20)25-17-15(23-2)4-3-11(16(17)20)7-14(12)21/h3-4,10,12-14,18H,5-9H2,1-2H3/t12-,13-,14+,18-,19-,20-/m0/s1
InChIKeyRCLKQOBLPACSHJ-ZTNIYNIWSA-N
MW341.41 g/mol
LogP1.56
Rot. Bonds2

About (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde

(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde (PubChem CID 22826311) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde.

Molecular Properties

Compound Name(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
PubChem CID22826311
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
SMILESCOc1ccc2c3c1O[C@H]1[C@@H]4CO[C@]4(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C20H23NO4/c1-21-6-5-20-12-8-19(10-22)13(9-24-19)18(20)25-17-15(23-2)4-3-11(16(17)20)7-14(12)21/h3-4,10,12-14,18H,5-9H2,1-2H3/t12-,13-,14+,18-,19-,20-/m0/s1
InChIKeyRCLKQOBLPACSHJ-ZTNIYNIWSA-N
XLogP1.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde with MolForge

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Related Compounds

[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
CID 22826316
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
CID 71316147
CID 71316147
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 52942996

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde?
The IUPAC name of (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde (CID 22826311) is (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde.
What is the SMILES notation for (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde?
The canonical SMILES for (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde is COc1ccc2c3c1O[C@H]1[C@@H]4CO[C@]4(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde?
The InChIKey is RCLKQOBLPACSHJ-ZTNIYNIWSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21-6-5-20-12-8-19(10-22)13(9-24-19)18(20)25-17-15(23-2)4-3-11(16(17)20)7-14(12)21/h3-4,10,12-14,18H,5-9H2,1-2H3/t12-,13-,14+,18-,19-,20-/m0/s1.
What are the key properties of (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde?
(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde has a molecular weight of 341.41 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde is sourced from PubChem (CID 22826311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).