(4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde

C20H21NO6 — CID 59883911

IUPAC(4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde
SMILESCOc1ccc2c3c1OC1CC4(C=CC31CCN(C=O)C2=O)OC[C@H](C)O4
InChIInChI=1S/C20H21NO6/c1-12-10-25-20(27-12)6-5-19-7-8-21(11-22)18(23)13-3-4-14(24-2)17(16(13)19)26-15(19)9-20/h3-6,11-12,15H,7-10H2,1-2H3/t12-,15?,19?,20?/m0/s1
InChIKeyFVPFFNQPUITBGI-TXIZTYFOSA-N
MW371.39 g/mol
LogP1.79
Rot. Bonds2

About (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde

(4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde (PubChem CID 59883911) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde.

Molecular Properties

Compound Name(4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde
PubChem CID59883911
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name(4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde
SMILESCOc1ccc2c3c1OC1CC4(C=CC31CCN(C=O)C2=O)OC[C@H](C)O4
InChIInChI=1S/C20H21NO6/c1-12-10-25-20(27-12)6-5-19-7-8-21(11-22)18(23)13-3-4-14(24-2)17(16(13)19)26-15(19)9-20/h3-6,11-12,15H,7-10H2,1-2H3/t12-,15?,19?,20?/m0/s1
InChIKeyFVPFFNQPUITBGI-TXIZTYFOSA-N
XLogP1.79
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde with MolForge

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Related Compounds

9'-methoxy-4,4'-dimethylspiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]
CID 10936841
ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine
CID 162264568
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] hydrogen sulfite
CID 59825486
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946

Frequently Asked Questions

What is the IUPAC name of (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde?
The IUPAC name of (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde (CID 59883911) is (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde.
What is the SMILES notation for (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde?
The canonical SMILES for (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde is COc1ccc2c3c1OC1CC4(C=CC31CCN(C=O)C2=O)OC[C@H](C)O4.
What is the InChIKey of (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde?
The InChIKey is FVPFFNQPUITBGI-TXIZTYFOSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12-10-25-20(27-12)6-5-19-7-8-21(11-22)18(23)13-3-4-14(24-2)17(16(13)19)26-15(19)9-20/h3-6,11-12,15H,7-10H2,1-2H3/t12-,15?,19?,20?/m0/s1.
What are the key properties of (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde?
(4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde has a molecular weight of 371.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9'-methoxy-4-methyl-5'-oxospiro[1,3-dioxolane-2,14'-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene]-4'-carbaldehyde is sourced from PubChem (CID 59883911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).