(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol

C18H23NO3 — CID 163782729

IUPAC(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
SMILESCCC[C@@]12C=C[C@H](O)CC1Oc1c(OC)ccc(/C=N/C)c12
InChIInChI=1S/C18H23NO3/c1-4-8-18-9-7-13(20)10-15(18)22-17-14(21-3)6-5-12(11-19-2)16(17)18/h5-7,9,11,13,15,20H,4,8,10H2,1-3H3/b19-11+/t13-,15?,18+/m0/s1
InChIKeyMPYFUXBPGLDXQU-QMCNQMJVSA-N
MW301.39 g/mol
LogP2.86
Rot. Bonds4

About (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol

(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol (PubChem CID 163782729) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol.

Molecular Properties

Compound Name(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
PubChem CID163782729
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol
SMILESCCC[C@@]12C=C[C@H](O)CC1Oc1c(OC)ccc(/C=N/C)c12
InChIInChI=1S/C18H23NO3/c1-4-8-18-9-7-13(20)10-15(18)22-17-14(21-3)6-5-12(11-19-2)16(17)18/h5-7,9,11,13,15,20H,4,8,10H2,1-3H3/b19-11+/t13-,15?,18+/m0/s1
InChIKeyMPYFUXBPGLDXQU-QMCNQMJVSA-N
XLogP2.86
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
CID 16667187
(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
(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
(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
(1S,5S,14R)-5-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163916605
(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
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
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
(12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173120338
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol?
The IUPAC name of (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol (CID 163782729) is (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol.
What is the SMILES notation for (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol?
The canonical SMILES for (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol is CCC[C@@]12C=C[C@H](O)CC1Oc1c(OC)ccc(/C=N/C)c12.
What is the InChIKey of (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol?
The InChIKey is MPYFUXBPGLDXQU-QMCNQMJVSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-8-18-9-7-13(20)10-15(18)22-17-14(21-3)6-5-12(11-19-2)16(17)18/h5-7,9,11,13,15,20H,4,8,10H2,1-3H3/b19-11+/t13-,15?,18+/m0/s1.
What are the key properties of (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol?
(3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol has a molecular weight of 301.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-6-methoxy-9-(methyliminomethyl)-9b-propyl-4,4a-dihydro-3H-dibenzofuran-3-ol is sourced from PubChem (CID 163782729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).