(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C18H21NO — CID 58111495

IUPAC(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1=CCC2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3)[C@@H]1O5
InChIInChI=1S/C18H21NO/c1-10-3-5-12-9-14-13-6-4-11(2)17-18(13,7-8-19-14)15(12)16(10)20-17/h3-5,13-14,17,19H,6-9H2,1-2H3/t13?,14-,17+,18+/m0/s1
InChIKeyAYCFRSCJBIBMCA-YAKTYBBCSA-N
MW267.37 g/mol
LogP2.88
Rot. Bonds

About (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 58111495) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID58111495
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCC1=CCC2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3)[C@@H]1O5
InChIInChI=1S/C18H21NO/c1-10-3-5-12-9-14-13-6-4-11(2)17-18(13,7-8-19-14)15(12)16(10)20-17/h3-5,13-14,17,19H,6-9H2,1-2H3/t13?,14-,17+,18+/m0/s1
InChIKeyAYCFRSCJBIBMCA-YAKTYBBCSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 58111495) is (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is CC1=CCC2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3)[C@@H]1O5.
What is the InChIKey of (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is AYCFRSCJBIBMCA-YAKTYBBCSA-N. The full InChI is InChI=1S/C18H21NO/c1-10-3-5-12-9-14-13-6-4-11(2)17-18(13,7-8-19-14)15(12)16(10)20-17/h3-5,13-14,17,19H,6-9H2,1-2H3/t13?,14-,17+,18+/m0/s1.
What are the key properties of (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 267.37 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 58111495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).