(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran

C16H26O — CID 134966198

IUPAC(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran
SMILESC=C[C@@H]1CCC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H26O/c1-4-12-6-5-9-15(2)13(12)7-10-16(3)14(15)8-11-17-16/h4,12-14H,1,5-11H2,2-3H3/t12-,13+,14-,15+,16-/m1/s1
InChIKeyWVQZHEILUGNVFN-DGADGQDISA-N
MW234.38 g/mol
LogP4.18
Rot. Bonds1

About (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran

(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran (PubChem CID 134966198) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran
PubChem CID134966198
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran
SMILESC=C[C@@H]1CCC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H26O/c1-4-12-6-5-9-15(2)13(12)7-10-16(3)14(15)8-11-17-16/h4,12-14H,1,5-11H2,2-3H3/t12-,13+,14-,15+,16-/m1/s1
InChIKeyWVQZHEILUGNVFN-DGADGQDISA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.18
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 (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran (CID 134966198) is (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran is C=C[C@@H]1CCC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran?
The InChIKey is WVQZHEILUGNVFN-DGADGQDISA-N. The full InChI is InChI=1S/C16H26O/c1-4-12-6-5-9-15(2)13(12)7-10-16(3)14(15)8-11-17-16/h4,12-14H,1,5-11H2,2-3H3/t12-,13+,14-,15+,16-/m1/s1.
What are the key properties of (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran?
(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran has a molecular weight of 234.38 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 134966198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).