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

C18H22O3 — CID 25013170

IUPAC(2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESC[C@]1(OCc2ccccc2)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C18H22O3/c1-17(20-12-14-7-3-2-4-8-14)11-16-18(21-17)10-6-5-9-15(18)13-19-16/h2-4,7-9,16H,5-6,10-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyYBZMCIMUOYQKNG-KSZLIROESA-N
MW286.37 g/mol
LogP3.59
Rot. Bonds3

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

(2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 25013170) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID25013170
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESC[C@]1(OCc2ccccc2)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C18H22O3/c1-17(20-12-14-7-3-2-4-8-14)11-16-18(21-17)10-6-5-9-15(18)13-19-16/h2-4,7-9,16H,5-6,10-13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyYBZMCIMUOYQKNG-KSZLIROESA-N
XLogP3.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.59
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 (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 25013170) is (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is C[C@]1(OCc2ccccc2)C[C@@H]2OCC3=CCCC[C@]32O1.
What is the InChIKey of (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is YBZMCIMUOYQKNG-KSZLIROESA-N. The full InChI is InChI=1S/C18H22O3/c1-17(20-12-14-7-3-2-4-8-14)11-16-18(21-17)10-6-5-9-15(18)13-19-16/h2-4,7-9,16H,5-6,10-13H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 286.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 25013170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).