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

C25H30O2S — CID 11761073

IUPAC(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane
SMILESCCCCC[C@@]12O[C@@H]1CC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C25H30O2S/c1-2-3-10-17-25-21(18-20-11-6-4-7-12-20)19-23(15-16-24(25)27-25)28(26)22-13-8-5-9-14-22/h4-9,11-14,18,23-24H,2-3,10,15-17,19H2,1H3/b21-18+/t23-,24-,25+,28?/m1/s1
InChIKeyWDNIWVHHYRKOCT-LXZJJLNVSA-N
MW394.58 g/mol
LogP6.15
Rot. Bonds7

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

(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane (PubChem CID 11761073) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane
PubChem CID11761073
Molecular FormulaC25H30O2S
Molecular Weight394.58 g/mol
Exact Mass394.20
IUPAC Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane
SMILESCCCCC[C@@]12O[C@@H]1CC[C@@H](S(=O)c1ccccc1)C/C2=C\c1ccccc1
InChIInChI=1S/C25H30O2S/c1-2-3-10-17-25-21(18-20-11-6-4-7-12-20)19-23(15-16-24(25)27-25)28(26)22-13-8-5-9-14-22/h4-9,11-14,18,23-24H,2-3,10,15-17,19H2,1H3/b21-18+/t23-,24-,25+,28?/m1/s1
InChIKeyWDNIWVHHYRKOCT-LXZJJLNVSA-N
XLogP6.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-propylidene-8-oxabicyclo[5.1.0]octane
CID 101045073
(1S,2E,4R,8R)-4-(benzenesulfinyl)-2-benzylidene-1-propan-2-yl-9-oxabicyclo[6.1.0]nonane
CID 11025316
(1S,2Z,4R,7R)-4-(benzenesulfinyl)-2-ethylidene-1-methyl-8-oxabicyclo[5.1.0]octane
CID 15497852
(1R,2E,4S,8S)-4-(benzenesulfinyl)-1-methyl-2-propylidene-9-oxabicyclo[6.1.0]nonane
CID 101124126
1-pentyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 19089413
(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
CID 58674968
4-(4-ethylcyclohexyl)sulfinylbenzoic acid
CID 64774653
4-(benzenesulfinyl)-5-ethyloxolan-2-one
CID 86031247
octadecylsulfinylbenzene
CID 10937741
3-(benzenesulfinyl)azetidine
CID 126978660
[(R)-[(S)-hexylsulfinyl]methylsulfinyl]benzene
CID 23251622
(4R,5E)-5-benzylidene-4-octylcyclopent-2-en-1-one
CID 177385826

Frequently Asked Questions

What is the IUPAC name of (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane (CID 11761073) is (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane is CCCCC[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-pentyl-8-oxabicyclo[5.1.0]octane?
The InChIKey is WDNIWVHHYRKOCT-LXZJJLNVSA-N. The full InChI is InChI=1S/C25H30O2S/c1-2-3-10-17-25-21(18-20-11-6-4-7-12-20)19-23(15-16-24(25)27-25)28(26)22-13-8-5-9-14-22/h4-9,11-14,18,23-24H,2-3,10,15-17,19H2,1H3/b21-18+/t23-,24-,25+,28?/m1/s1.
What are the key properties of (1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane?
(1S,2E,4R,7R)-4-(benzenesulfinyl)-2-benzylidene-1-pentyl-8-oxabicyclo[5.1.0]octane has a molecular weight of 394.58 g/mol, XLogP of 6.15, 7 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-pentyl-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 11761073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).