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

C13H12O — CID 100992447

IUPAC(9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C13H12O/c1-9-2-3-10-4-5-13-11(6-7-14-13)12(10)8-9/h2-8,11-12H,1H3/t11-,12+/m1/s1
InChIKeyQVTIWNIHIPMTOF-NEPJUHHUSA-N
MW184.24 g/mol
LogP3.10
Rot. Bonds

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

(9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran (PubChem CID 100992447) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran
PubChem CID100992447
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name(9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran
SMILESCC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1
InChIInChI=1S/C13H12O/c1-9-2-3-10-4-5-13-11(6-7-14-13)12(10)8-9/h2-8,11-12H,1H3/t11-,12+/m1/s1
InChIKeyQVTIWNIHIPMTOF-NEPJUHHUSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 53.10
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-methyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The IUPAC name of (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran (CID 100992447) is (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran.
What is the SMILES notation for (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The canonical SMILES for (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran is CC1=C[C@H]2C(=CC=C3OC=C[C@@H]32)C=C1.
What is the InChIKey of (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran?
The InChIKey is QVTIWNIHIPMTOF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H12O/c1-9-2-3-10-4-5-13-11(6-7-14-13)12(10)8-9/h2-8,11-12H,1H3/t11-,12+/m1/s1.
What are the key properties of (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran?
(9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran has a molecular weight of 184.24 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,9bS)-8-methyl-9a,9b-dihydrobenzo[e][1]benzofuran is sourced from PubChem (CID 100992447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).