(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane

C23H26O2S — CID 10970578

IUPAC(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane
SMILESCC(C)[C@@]12O[C@@H]1CC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C23H26O2S/c1-17(2)23-19(15-18-9-5-3-6-10-18)16-21(13-14-22(23)25-23)26(24)20-11-7-4-8-12-20/h3-12,15,17,21-22H,13-14,16H2,1-2H3/b19-15+/t21-,22-,23+,26?/m1/s1
InChIKeyRVGOEHLTWGYVSX-UTCAISFESA-N
MW366.53 g/mol
LogP5.22
Rot. Bonds4

About (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane

(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane (PubChem CID 10970578) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane
PubChem CID10970578
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane
SMILESCC(C)[C@@]12O[C@@H]1CC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C23H26O2S/c1-17(2)23-19(15-18-9-5-3-6-10-18)16-21(13-14-22(23)25-23)26(24)20-11-7-4-8-12-20/h3-12,15,17,21-22H,13-14,16H2,1-2H3/b19-15+/t21-,22-,23+,26?/m1/s1
InChIKeyRVGOEHLTWGYVSX-UTCAISFESA-N
XLogP5.22
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.22
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,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane (CID 10970578) is (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane is CC(C)[C@@]12O[C@@H]1CC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1.
What is the InChIKey of (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane?
The InChIKey is RVGOEHLTWGYVSX-UTCAISFESA-N. The full InChI is InChI=1S/C23H26O2S/c1-17(2)23-19(15-18-9-5-3-6-10-18)16-21(13-14-22(23)25-23)26(24)20-11-7-4-8-12-20/h3-12,15,17,21-22H,13-14,16H2,1-2H3/b19-15+/t21-,22-,23+,26?/m1/s1.
What are the key properties of (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane?
(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane has a molecular weight of 366.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 10970578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).