(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran

C14H22O — CID 102394791

IUPAC(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran
SMILESC[C@@]12CC=CC[C@H]1CC[C@]1(C)OCC[C@@H]21
InChIInChI=1S/C14H22O/c1-13-8-4-3-5-11(13)6-9-14(2)12(13)7-10-15-14/h3-4,11-12H,5-10H2,1-2H3/t11-,12-,13+,14-/m0/s1
InChIKeyDCMXOWHLOOWZLB-FQUUOJAGSA-N
MW206.33 g/mol
LogP3.55
Rot. Bonds

About (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran

(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran (PubChem CID 102394791) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran
PubChem CID102394791
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran
SMILESC[C@@]12CC=CC[C@H]1CC[C@]1(C)OCC[C@@H]21
InChIInChI=1S/C14H22O/c1-13-8-4-3-5-11(13)6-9-14(2)12(13)7-10-15-14/h3-4,11-12H,5-10H2,1-2H3/t11-,12-,13+,14-/m0/s1
InChIKeyDCMXOWHLOOWZLB-FQUUOJAGSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran?
The IUPAC name of (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran (CID 102394791) is (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran?
The canonical SMILES for (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran is C[C@@]12CC=CC[C@H]1CC[C@]1(C)OCC[C@@H]21.
What is the InChIKey of (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran?
The InChIKey is DCMXOWHLOOWZLB-FQUUOJAGSA-N. The full InChI is InChI=1S/C14H22O/c1-13-8-4-3-5-11(13)6-9-14(2)12(13)7-10-15-14/h3-4,11-12H,5-10H2,1-2H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran?
(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran has a molecular weight of 206.33 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 102394791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).