(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran

C16H26O — CID 10955509

IUPAC(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCO[C@]3(C)C=C[C@@H]12
InChIInChI=1S/C16H26O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h6,10,12-13H,5,7-9,11H2,1-4H3/t12-,13+,15-,16+/m0/s1
InChIKeyTVXUYLFOYHAWAG-LQKXBSAESA-N
MW234.38 g/mol
LogP4.18
Rot. Bonds

About (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran

(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran (PubChem CID 10955509) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran
PubChem CID10955509
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@H]3CCO[C@]3(C)C=C[C@@H]12
InChIInChI=1S/C16H26O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h6,10,12-13H,5,7-9,11H2,1-4H3/t12-,13+,15-,16+/m0/s1
InChIKeyTVXUYLFOYHAWAG-LQKXBSAESA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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'}

Analyze (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran (CID 10955509) is (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran is CC1(C)CCC[C@]2(C)[C@H]3CCO[C@]3(C)C=C[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
The InChIKey is TVXUYLFOYHAWAG-LQKXBSAESA-N. The full InChI is InChI=1S/C16H26O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h6,10,12-13H,5,7-9,11H2,1-4H3/t12-,13+,15-,16+/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran has a molecular weight of 234.38 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,5a,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 10955509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).