(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one

C22H23NO3 — CID 137409998

IUPAC(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2c3c(C)c(OCc4cccc(N)c4)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H23NO3/c1-12-9-19(25-11-15-5-4-6-16(23)10-15)14(3)20-17(12)7-8-18-13(2)22(24)26-21(18)20/h4-6,9-10,18,21H,2,7-8,11,23H2,1,3H3/t18-,21+/m0/s1
InChIKeyXGFGRMGUEXBRQU-GHTZIAJQSA-N
MW349.43 g/mol
LogP4.18
Rot. Bonds3

About (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one

(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (PubChem CID 137409998) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
PubChem CID137409998
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@H]2c3c(C)c(OCc4cccc(N)c4)cc(C)c3CC[C@@H]12
InChIInChI=1S/C22H23NO3/c1-12-9-19(25-11-15-5-4-6-16(23)10-15)14(3)20-17(12)7-8-18-13(2)22(24)26-21(18)20/h4-6,9-10,18,21H,2,7-8,11,23H2,1,3H3/t18-,21+/m0/s1
InChIKeyXGFGRMGUEXBRQU-GHTZIAJQSA-N
XLogP4.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one (CID 137409998) is (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@H]2c3c(C)c(OCc4cccc(N)c4)cc(C)c3CC[C@@H]12.
What is the InChIKey of (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is XGFGRMGUEXBRQU-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H23NO3/c1-12-9-19(25-11-15-5-4-6-16(23)10-15)14(3)20-17(12)7-8-18-13(2)22(24)26-21(18)20/h4-6,9-10,18,21H,2,7-8,11,23H2,1,3H3/t18-,21+/m0/s1.
What are the key properties of (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one?
(3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-8-[(3-aminophenyl)methoxy]-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 137409998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).