(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane

C24H28O2S — CID 11025316

IUPAC(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane
SMILESCC(C)[C@@]12O[C@@H]1CCC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C24H28O2S/c1-18(2)24-20(16-19-10-5-3-6-11-19)17-22(14-9-15-23(24)26-24)27(25)21-12-7-4-8-13-21/h3-8,10-13,16,18,22-23H,9,14-15,17H2,1-2H3/b20-16+/t22-,23-,24+,27?/m1/s1
InChIKeySSDJWUOFUVODFD-QNAPJVBUSA-N
MW380.55 g/mol
LogP5.61
Rot. Bonds4

About (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane

(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane (PubChem CID 11025316) has the molecular formula C24H28O2S and a molecular weight of 380.55 g/mol. Its IUPAC name is (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane
PubChem CID11025316
Molecular FormulaC24H28O2S
Molecular Weight380.55 g/mol
Exact Mass380.18
IUPAC Name(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane
SMILESCC(C)[C@@]12O[C@@H]1CCC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C24H28O2S/c1-18(2)24-20(16-19-10-5-3-6-11-19)17-22(14-9-15-23(24)26-24)27(25)21-12-7-4-8-13-21/h3-8,10-13,16,18,22-23H,9,14-15,17H2,1-2H3/b20-16+/t22-,23-,24+,27?/m1/s1
InChIKeySSDJWUOFUVODFD-QNAPJVBUSA-N
XLogP5.61
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane?
The IUPAC name of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane (CID 11025316) is (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane.
What is the SMILES notation for (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane?
The canonical SMILES for (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane is CC(C)[C@@]12O[C@@H]1CCC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1.
What is the InChIKey of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane?
The InChIKey is SSDJWUOFUVODFD-QNAPJVBUSA-N. The full InChI is InChI=1S/C24H28O2S/c1-18(2)24-20(16-19-10-5-3-6-11-19)17-22(14-9-15-23(24)26-24)27(25)21-12-7-4-8-13-21/h3-8,10-13,16,18,22-23H,9,14-15,17H2,1-2H3/b20-16+/t22-,23-,24+,27?/m1/s1.
What are the key properties of (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane?
(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane has a molecular weight of 380.55 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane is sourced from PubChem (CID 11025316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).