(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol

C18H25NO3 — CID 16667187

IUPAC(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
SMILESCC[C@@]12C=C[C@H](O)C[C@@H]1Oc1c(OC)ccc(CN(C)C)c12
InChIInChI=1S/C18H25NO3/c1-5-18-9-8-13(20)10-15(18)22-17-14(21-4)7-6-12(16(17)18)11-19(2)3/h6-9,13,15,20H,5,10-11H2,1-4H3/t13-,15-,18+/m0/s1
InChIKeyXQEOZRYPRISEMY-DHSIGJKJSA-N
MW303.40 g/mol
LogP2.49
Rot. Bonds4

About (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol

(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol (PubChem CID 16667187) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol.

Molecular Properties

Compound Name(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
PubChem CID16667187
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol
SMILESCC[C@@]12C=C[C@H](O)C[C@@H]1Oc1c(OC)ccc(CN(C)C)c12
InChIInChI=1S/C18H25NO3/c1-5-18-9-8-13(20)10-15(18)22-17-14(21-4)7-6-12(16(17)18)11-19(2)3/h6-9,13,15,20H,5,10-11H2,1-4H3/t13-,15-,18+/m0/s1
InChIKeyXQEOZRYPRISEMY-DHSIGJKJSA-N
XLogP2.49
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol?
The IUPAC name of (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol (CID 16667187) is (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol.
What is the SMILES notation for (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol?
The canonical SMILES for (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol is CC[C@@]12C=C[C@H](O)C[C@@H]1Oc1c(OC)ccc(CN(C)C)c12.
What is the InChIKey of (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol?
The InChIKey is XQEOZRYPRISEMY-DHSIGJKJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-18-9-8-13(20)10-15(18)22-17-14(21-4)7-6-12(16(17)18)11-19(2)3/h6-9,13,15,20H,5,10-11H2,1-4H3/t13-,15-,18+/m0/s1.
What are the key properties of (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol?
(3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol has a molecular weight of 303.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,9bS)-9-[(dimethylamino)methyl]-9b-ethyl-6-methoxy-4,4a-dihydro-3H-dibenzofuran-3-ol is sourced from PubChem (CID 16667187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).