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

C14H14O — CID 100992448

IUPAC(9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESCCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C14H14O/c1-2-10-3-4-11-5-6-14-12(7-8-15-14)13(11)9-10/h3-9,12-13H,2H2,1H3/t12-,13+/m1/s1
InChIKeyQVHRKRJABULPHW-OLZOCXBDSA-N
MW198.26 g/mol
LogP3.49
Rot. Bonds1

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

(9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran (PubChem CID 100992448) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran
PubChem CID100992448
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESCCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C14H14O/c1-2-10-3-4-11-5-6-14-12(7-8-15-14)13(11)9-10/h3-9,12-13H,2H2,1H3/t12-,13+/m1/s1
InChIKeyQVHRKRJABULPHW-OLZOCXBDSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,9a-Dihydrobenzo[f][2]benzofuran
CID 22463394
(9aS,9bS)-8-fluoro-9a,9b-dihydrobenzo[e][1]benzofuran
CID 100992453
6-Methyl-3a,4-dihydro-1-benzofuran
CID 19852976
4-Methyl-3a,4-dihydro-1-benzofuran
CID 22928942
7-Methyl-2,3,3a,4-tetrahydro-1-benzofuran
CID 56618574
1-methyl-6,7,8,8a-tetrahydro-1H-isochromene
CID 57207295
1-Methoxy-4-methyl-4a,8a-dihydronaphthalene
CID 59700518
15-Oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11-hexaene
CID 60101478
4-Ethenyl-2,3,3a,4-tetrahydro-1-benzofuran
CID 68406923
4,4a-dihydro-3H-isochromene
CID 69672850
4-propan-2-yl-3,4,7,8-tetrahydro-2H-chromene
CID 70268115
1,6,7,7a-Tetrahydro-2-benzofuran
CID 70278812

Frequently Asked Questions

What is the IUPAC name of (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The IUPAC name of (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran (CID 100992448) is (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran.
What is the SMILES notation for (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The canonical SMILES for (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran is CCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1.
What is the InChIKey of (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The InChIKey is QVHRKRJABULPHW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H14O/c1-2-10-3-4-11-5-6-14-12(7-8-15-14)13(11)9-10/h3-9,12-13H,2H2,1H3/t12-,13+/m1/s1.
What are the key properties of (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran?
(9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran has a molecular weight of 198.26 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,9bS)-8-ethyl-9a,9b-dihydrobenzo[e][1]benzofuran is sourced from PubChem (CID 100992448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).