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

C14H22O3 — CID 57401792

IUPAC(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCCCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C14H22O3/c1-3-8-16-13(2)9-12-14(17-13)7-5-4-6-11(14)10-15-12/h6,12H,3-5,7-10H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyXWWSLHBNTBSDJH-IHRRRGAJSA-N
MW238.33 g/mol
LogP2.80
Rot. Bonds3

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

(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 57401792) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID57401792
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCCCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C14H22O3/c1-3-8-16-13(2)9-12-14(17-13)7-5-4-6-11(14)10-15-12/h6,12H,3-5,7-10H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyXWWSLHBNTBSDJH-IHRRRGAJSA-N
XLogP2.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.80
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 (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 57401792) is (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is CCCO[C@]1(C)C[C@@H]2OCC3=CCCC[C@]32O1.
What is the InChIKey of (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is XWWSLHBNTBSDJH-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-8-16-13(2)9-12-14(17-13)7-5-4-6-11(14)10-15-12/h6,12H,3-5,7-10H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 238.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,9aS)-2-methyl-2-propoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 57401792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).