(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran

C12H18O3 — CID 102129201

IUPAC(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCOC1(C)C[C@@H]2OCC3=CCCCC32O1
InChIInChI=1S/C12H18O3/c1-11(13-2)7-10-12(15-11)6-4-3-5-9(12)8-14-10/h5,10H,3-4,6-8H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyWISNWCFAUUXHCB-UNXYVOJBSA-N
MW210.27 g/mol
LogP2.02
Rot. Bonds1

About (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran

(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 102129201) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID102129201
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCOC1(C)C[C@@H]2OCC3=CCCCC32O1
InChIInChI=1S/C12H18O3/c1-11(13-2)7-10-12(15-11)6-4-3-5-9(12)8-14-10/h5,10H,3-4,6-8H2,1-2H3/t10-,11?,12?/m0/s1
InChIKeyWISNWCFAUUXHCB-UNXYVOJBSA-N
XLogP2.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 102129201) is (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is COC1(C)C[C@@H]2OCC3=CCCCC32O1.
What is the InChIKey of (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is WISNWCFAUUXHCB-UNXYVOJBSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(13-2)7-10-12(15-11)6-4-3-5-9(12)8-14-10/h5,10H,3-4,6-8H2,1-2H3/t10-,11?,12?/m0/s1.
What are the key properties of (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 210.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 102129201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).