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

C18H24O2S — CID 10990362

IUPAC(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane
SMILESCC(C)/C=C1\C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C18H24O2S/c1-13(2)11-14-12-16(9-10-17-18(14,3)20-17)21(19)15-7-5-4-6-8-15/h4-8,11,13,16-17H,9-10,12H2,1-3H3/b14-11+/t16-,17-,18+,21?/m1/s1
InChIKeyGEVYEQHQDQLGTB-WDPSBCLWSA-N
MW304.45 g/mol
LogP4.09
Rot. Bonds3

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

(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane (PubChem CID 10990362) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane.

Molecular Properties

Compound Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane
PubChem CID10990362
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane
SMILESCC(C)/C=C1\C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C
InChIInChI=1S/C18H24O2S/c1-13(2)11-14-12-16(9-10-17-18(14,3)20-17)21(19)15-7-5-4-6-8-15/h4-8,11,13,16-17H,9-10,12H2,1-3H3/b14-11+/t16-,17-,18+,21?/m1/s1
InChIKeyGEVYEQHQDQLGTB-WDPSBCLWSA-N
XLogP4.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane?
The IUPAC name of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane (CID 10990362) is (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane.
What is the SMILES notation for (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane?
The canonical SMILES for (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane is CC(C)/C=C1\C[C@H](S(=O)c2ccccc2)CC[C@H]2O[C@@]12C.
What is the InChIKey of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane?
The InChIKey is GEVYEQHQDQLGTB-WDPSBCLWSA-N. The full InChI is InChI=1S/C18H24O2S/c1-13(2)11-14-12-16(9-10-17-18(14,3)20-17)21(19)15-7-5-4-6-8-15/h4-8,11,13,16-17H,9-10,12H2,1-3H3/b14-11+/t16-,17-,18+,21?/m1/s1.
What are the key properties of (1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane?
(1S,2E,4R,7R)-4-(benzenesulfinyl)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane has a molecular weight of 304.45 g/mol, XLogP of 4.09, 3 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)-1-methyl-2-(2-methylpropylidene)-8-oxabicyclo[5.1.0]octane is sourced from PubChem (CID 10990362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).