(3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran

C10H14O2 — CID 102089093

IUPAC(3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran
SMILESC1OC[C@H]2CC[C@H]3COCC3=C12
InChIInChI=1S/C10H14O2/c1-2-8-4-12-6-10(8)9-5-11-3-7(1)9/h7-8H,1-6H2/t7-,8+
InChIKeyTXPXWZNPBZOGLD-OCAPTIKFSA-N
MW166.22 g/mol
LogP1.37
Rot. Bonds

About (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran

(3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran (PubChem CID 102089093) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran.

Molecular Properties

Compound Name(3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran
PubChem CID102089093
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran
SMILESC1OC[C@H]2CC[C@H]3COCC3=C12
InChIInChI=1S/C10H14O2/c1-2-8-4-12-6-10(8)9-5-11-3-7(1)9/h7-8H,1-6H2/t7-,8+
InChIKeyTXPXWZNPBZOGLD-OCAPTIKFSA-N
XLogP1.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran with MolForge

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Related Compounds

3,6,7,7a-tetrahydro-1H-furo[3,4-c]pyran
CID 91539474
4,10-dioxatricyclo[5.2.1.02,6]dec-2(6)-ene
CID 143326200
(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 139254493
3-methoxy-5-methyl-1,6,8,8a-tetrahydrofuro[3,4-e][1,3,2]dioxaphosphepine 3-oxide
CID 162871991
1,3,3a,4-tetrahydro-2-benzofuran
CID 22708525
(1S,7R)-tricyclo[5.2.1.02,6]dec-2(6)-ene
CID 13425243
(5S)-5-aminooxan-3-one
CID 129203799
tetracyclo[6.2.2.23,6.02,7]tetradec-2(7)-ene
CID 15863501
3-oxa-11-azatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
CID 161012551
4-(oxolan-3-yl)-1H-pyrazole
CID 126851922
(3R)-3-phenyloxolane
CID 92859476
3-(2-iodophenyl)oxetane
CID 73425043

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran?
The IUPAC name of (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran (CID 102089093) is (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran.
What is the SMILES notation for (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran?
The canonical SMILES for (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran is C1OC[C@H]2CC[C@H]3COCC3=C12.
What is the InChIKey of (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran?
The InChIKey is TXPXWZNPBZOGLD-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-8-4-12-6-10(8)9-5-11-3-7(1)9/h7-8H,1-6H2/t7-,8+.
What are the key properties of (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran?
(3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran has a molecular weight of 166.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR)-1,3,3a,4,5,5a,6,8-octahydrofuro[3,4-e][2]benzofuran is sourced from PubChem (CID 102089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).