(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran

C11H12O2 — CID 12969897

IUPAC(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
SMILESCC1CO[C@H]2Oc3ccccc3[C@@H]12
InChIInChI=1S/C11H12O2/c1-7-6-12-11-10(7)8-4-2-3-5-9(8)13-11/h2-5,7,10-11H,6H2,1H3/t7?,10-,11+/m1/s1
InChIKeyQLBISMJHCUTLDY-RFSDDRETSA-N
MW176.22 g/mol
LogP2.15
Rot. Bonds

About (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran

(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran (PubChem CID 12969897) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran.

Molecular Properties

Compound Name(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
PubChem CID12969897
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
SMILESCC1CO[C@H]2Oc3ccccc3[C@@H]12
InChIInChI=1S/C11H12O2/c1-7-6-12-11-10(7)8-4-2-3-5-9(8)13-11/h2-5,7,10-11H,6H2,1H3/t7?,10-,11+/m1/s1
InChIKeyQLBISMJHCUTLDY-RFSDDRETSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2a,7a-dihydro-2H-oxeto[2,3-b][1]benzofuran
CID 19848130
1-methyl-2a,7b-dihydro-1H-cyclobuta[b][1]benzofuran-2-one
CID 11194617
(3aS,8bR)-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
CID 11298135
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
4-methyl-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 142978777
(3aS,8bR)-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran
CID 12969898
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294
2-methyl-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 122360387
1,1'-biphenyl;2-methyloxirane
CID 87315109
4-methyl-3,4-dihydro-1,2-benzodioxine
CID 54240008
1-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl)ethanone
CID 130027655
(2R,4R)-4-methyl-2-phenyl-3,4-dihydro-2H-chromene
CID 100969448

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran?
The IUPAC name of (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran (CID 12969897) is (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran.
What is the SMILES notation for (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran?
The canonical SMILES for (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran is CC1CO[C@H]2Oc3ccccc3[C@@H]12.
What is the InChIKey of (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran?
The InChIKey is QLBISMJHCUTLDY-RFSDDRETSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-6-12-11-10(7)8-4-2-3-5-9(8)13-11/h2-5,7,10-11H,6H2,1H3/t7?,10-,11+/m1/s1.
What are the key properties of (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran?
(3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran has a molecular weight of 176.22 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-methyl-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran is sourced from PubChem (CID 12969897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).