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

C20H24O3 — CID 57403514

IUPAC(3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCC1(OC/C=C/c2ccccc2)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C20H24O3/c1-19(22-13-7-10-16-8-3-2-4-9-16)14-18-20(23-19)12-6-5-11-17(20)15-21-18/h2-4,7-11,18H,5-6,12-15H2,1H3/b10-7+/t18-,19?,20-/m0/s1
InChIKeyKTJRSHSFTMVWCE-ITUMBGMBSA-N
MW312.41 g/mol
LogP4.10
Rot. Bonds4

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

(3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (PubChem CID 57403514) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.

Molecular Properties

Compound Name(3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
PubChem CID57403514
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
SMILESCC1(OC/C=C/c2ccccc2)C[C@@H]2OCC3=CCCC[C@]32O1
InChIInChI=1S/C20H24O3/c1-19(22-13-7-10-16-8-3-2-4-9-16)14-18-20(23-19)12-6-5-11-17(20)15-21-18/h2-4,7-11,18H,5-6,12-15H2,1H3/b10-7+/t18-,19?,20-/m0/s1
InChIKeyKTJRSHSFTMVWCE-ITUMBGMBSA-N
XLogP4.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.10
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,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The IUPAC name of (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran (CID 57403514) is (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran.
What is the SMILES notation for (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The canonical SMILES for (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is CC1(OC/C=C/c2ccccc2)C[C@@H]2OCC3=CCCC[C@]32O1.
What is the InChIKey of (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
The InChIKey is KTJRSHSFTMVWCE-ITUMBGMBSA-N. The full InChI is InChI=1S/C20H24O3/c1-19(22-13-7-10-16-8-3-2-4-9-16)14-18-20(23-19)12-6-5-11-17(20)15-21-18/h2-4,7-11,18H,5-6,12-15H2,1H3/b10-7+/t18-,19?,20-/m0/s1.
What are the key properties of (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran?
(3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran has a molecular weight of 312.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS)-2-methyl-2-[(E)-3-phenylprop-2-enoxy]-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran is sourced from PubChem (CID 57403514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).