(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran

C17H28O — CID 11172704

IUPAC(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
SMILESC[C@H]1CC[C@]2(C)C3=CCO[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C17H28O/c1-12-6-9-16(4)13(15(12,2)3)7-10-17(5)14(16)8-11-18-17/h8,12-13H,6-7,9-11H2,1-5H3/t12-,13-,16-,17+/m0/s1
InChIKeyKQGFVHRZEKHKIG-MGBSGCIJSA-N
MW248.41 g/mol
LogP4.57
Rot. Bonds

About (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran

(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran (PubChem CID 11172704) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
PubChem CID11172704
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
SMILESC[C@H]1CC[C@]2(C)C3=CCO[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C17H28O/c1-12-6-9-16(4)13(15(12,2)3)7-10-17(5)14(16)8-11-18-17/h8,12-13H,6-7,9-11H2,1-5H3/t12-,13-,16-,17+/m0/s1
InChIKeyKQGFVHRZEKHKIG-MGBSGCIJSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran (CID 11172704) is (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran is C[C@H]1CC[C@]2(C)C3=CCO[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran?
The InChIKey is KQGFVHRZEKHKIG-MGBSGCIJSA-N. The full InChI is InChI=1S/C17H28O/c1-12-6-9-16(4)13(15(12,2)3)7-10-17(5)14(16)8-11-18-17/h8,12-13H,6-7,9-11H2,1-5H3/t12-,13-,16-,17+/m0/s1.
What are the key properties of (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran?
(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran has a molecular weight of 248.41 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran is sourced from PubChem (CID 11172704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).