(5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran

C11H14O2 — CID 25224362

IUPAC(5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran
SMILESC[C@H]1C=C2COCC2=C2COC[C@@H]21
InChIInChI=1S/C11H14O2/c1-7-2-8-3-12-5-10(8)11-6-13-4-9(7)11/h2,7,9H,3-6H2,1H3/t7-,9+/m0/s1
InChIKeyXAQSHMHPGVKTCU-IONNQARKSA-N
MW178.23 g/mol
LogP1.54
Rot. Bonds

About (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran

(5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran (PubChem CID 25224362) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran.

Molecular Properties

Compound Name(5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran
PubChem CID25224362
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran
SMILESC[C@H]1C=C2COCC2=C2COC[C@@H]21
InChIInChI=1S/C11H14O2/c1-7-2-8-3-12-5-10(8)11-6-13-4-9(7)11/h2,7,9H,3-6H2,1H3/t7-,9+/m0/s1
InChIKeyXAQSHMHPGVKTCU-IONNQARKSA-N
XLogP1.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

Tetrahydroisobenzofuran
CID 22708525
1,3,4a,5,7,7a-Hexahydrofuro[3,4-f][2]benzofuran
CID 10702165
6-(Prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
CID 11332995
4-Methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran
CID 86089785
(8aR,8bR)-1,3,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran
CID 102258478
1,3,5,5a,6,8-Hexahydrofuro[3,4-e][2]benzofuran
CID 102285341
3a-methyl-3,4,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran
CID 102285343
(8aS,8bS)-1,3,6,8,8a,8b-hexahydrofuro[3,4-e][2]benzofuran
CID 135056941
1-Methyl-1,3,3a,4-tetrahydro-2-benzofuran
CID 17956373
5-Prop-1-enyl-2-oxabicyclo[2.2.1]hept-5-ene
CID 66874661
6-Ethyl-2,3,3a,7a-tetrahydro-1-benzofuran
CID 68198334
4-Methyl-1,3,3a,4-tetrahydro-2-benzofuran
CID 69380272

Frequently Asked Questions

What is the IUPAC name of (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran?
The IUPAC name of (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran (CID 25224362) is (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran.
What is the SMILES notation for (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran?
The canonical SMILES for (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran is C[C@H]1C=C2COCC2=C2COC[C@@H]21.
What is the InChIKey of (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran?
The InChIKey is XAQSHMHPGVKTCU-IONNQARKSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-2-8-3-12-5-10(8)11-6-13-4-9(7)11/h2,7,9H,3-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran?
(5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran has a molecular weight of 178.23 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR)-5-methyl-1,3,5,5a,6,8-hexahydrofuro[3,4-e][2]benzofuran is sourced from PubChem (CID 25224362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).