(3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran

C19H20O — CID 102342795

IUPAC(3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran
SMILESc1ccc(C[C@@]23CCO[C@@H]2Cc2ccccc2C3)cc1
InChIInChI=1S/C19H20O/c1-2-6-15(7-3-1)13-19-10-11-20-18(19)12-16-8-4-5-9-17(16)14-19/h1-9,18H,10-14H2/t18-,19-/m1/s1
InChIKeyYSMQBULXALEYGD-RTBURBONSA-N
MW264.37 g/mol
LogP3.80
Rot. Bonds2

About (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran

(3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran (PubChem CID 102342795) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran.

Molecular Properties

Compound Name(3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran
PubChem CID102342795
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name(3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran
SMILESc1ccc(C[C@@]23CCO[C@@H]2Cc2ccccc2C3)cc1
InChIInChI=1S/C19H20O/c1-2-6-15(7-3-1)13-19-10-11-20-18(19)12-16-8-4-5-9-17(16)14-19/h1-9,18H,10-14H2/t18-,19-/m1/s1
InChIKeyYSMQBULXALEYGD-RTBURBONSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran?
The IUPAC name of (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran (CID 102342795) is (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran.
What is the SMILES notation for (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran?
The canonical SMILES for (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran is c1ccc(C[C@@]23CCO[C@@H]2Cc2ccccc2C3)cc1.
What is the InChIKey of (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran?
The InChIKey is YSMQBULXALEYGD-RTBURBONSA-N. The full InChI is InChI=1S/C19H20O/c1-2-6-15(7-3-1)13-19-10-11-20-18(19)12-16-8-4-5-9-17(16)14-19/h1-9,18H,10-14H2/t18-,19-/m1/s1.
What are the key properties of (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran?
(3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran has a molecular weight of 264.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-3a-benzyl-3,4,9,9a-tetrahydro-2H-benzo[f][1]benzofuran is sourced from PubChem (CID 102342795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).