(9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran

C15H16O — CID 100992450

IUPAC(9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESCCCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C15H16O/c1-2-3-11-4-5-12-6-7-15-13(8-9-16-15)14(12)10-11/h4-10,13-14H,2-3H2,1H3/t13-,14+/m1/s1
InChIKeySCPQFAMTKFEYLV-KGLIPLIRSA-N
MW212.29 g/mol
LogP3.88
Rot. Bonds2

About (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran

(9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran (PubChem CID 100992450) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran
PubChem CID100992450
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESCCCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C15H16O/c1-2-3-11-4-5-12-6-7-15-13(8-9-16-15)14(12)10-11/h4-10,13-14H,2-3H2,1H3/t13-,14+/m1/s1
InChIKeySCPQFAMTKFEYLV-KGLIPLIRSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The IUPAC name of (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran (CID 100992450) is (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran.
What is the SMILES notation for (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The canonical SMILES for (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran is CCCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1.
What is the InChIKey of (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The InChIKey is SCPQFAMTKFEYLV-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H16O/c1-2-3-11-4-5-12-6-7-15-13(8-9-16-15)14(12)10-11/h4-10,13-14H,2-3H2,1H3/t13-,14+/m1/s1.
What are the key properties of (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran?
(9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran has a molecular weight of 212.29 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,9bS)-8-propyl-9a,9b-dihydrobenzo[e][1]benzofuran is sourced from PubChem (CID 100992450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).