(3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran

C17H22O — CID 173290185

IUPAC(3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=CC=C[C@@H]43)[C@@H]1CCO2
InChIInChI=1S/C17H22O/c1-17-10-8-14-13-5-3-2-4-12(13)6-7-15(14)16(17)9-11-18-17/h2-6,13-16H,7-11H2,1H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyUBRRZPRIELFDEY-BIVLZKPYSA-N
MW242.36 g/mol
LogP3.88
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran

(3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran (PubChem CID 173290185) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran
PubChem CID173290185
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C=CC=C[C@@H]43)[C@@H]1CCO2
InChIInChI=1S/C17H22O/c1-17-10-8-14-13-5-3-2-4-12(13)6-7-15(14)16(17)9-11-18-17/h2-6,13-16H,7-11H2,1H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyUBRRZPRIELFDEY-BIVLZKPYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran (CID 173290185) is (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran is C[C@]12CC[C@H]3[C@@H](CC=C4C=CC=C[C@@H]43)[C@@H]1CCO2.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran?
The InChIKey is UBRRZPRIELFDEY-BIVLZKPYSA-N. The full InChI is InChI=1S/C17H22O/c1-17-10-8-14-13-5-3-2-4-12(13)6-7-15(14)16(17)9-11-18-17/h2-6,13-16H,7-11H2,1H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran?
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran has a molecular weight of 242.36 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-11a-methyl-3,3a,3b,4,9a,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran is sourced from PubChem (CID 173290185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).